4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine

C133H140Cl7N27O11S2 — CID 172961362

About 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine

4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine (PubChem CID 172961362) has the molecular formula C133H140Cl7N27O11S2 and a molecular weight of 2605.07 g/mol. Its IUPAC name is 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine
• PubChem CID: 172961362
• Molecular Formula: C133H140Cl7N27O11S2
• Molecular Weight: 2605.07 g/mol
• Exact Mass: 2599.85
• IUPAC Name: 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine
• SMILES: CC1(C)Oc2ccc(NCCCc3cc(-c4cccc(Cl)c4)nc(N)n3)cc2NC1=O.CC1(C)Oc2ccc(NCCCc3cc(-c4cccc(Cl)c4)nc(N)n3)cc2NC1=O.CS(=O)(=O)c1cccc(CCCNc2cc(-c3cccc(Cl)c3Cl)nc(N)n2)c1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(/C(N)=N/O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(C(=O)N3CCOCC3)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCCc2cccc(S(C)(=O)=O)c2)nc(N)n1
• InChI: InChI=1S/C25H27ClN4O2.2C23H24ClN5O2.C21H22ClN5O.C21H23ClN4O2S.C20H20Cl2N4O2S/c1-17-21(6-3-7-22(17)26)23-16-20(28-25(27)29-23)5-2-4-18-8-10-19(11-9-18)24(31)30-12-14-32-15-13-30;2*1-23(2)21(30)28-19-12-16(8-9-20(19)31-23)26-10-4-7-17-13-18(29-22(25)27-17)14-5-3-6-15(24)11-14;1-13-17(6-3-7-18(13)22)19-12-16(25-21(24)26-19)5-2-4-14-8-10-15(11-9-14)20(23)27-28;1-14-17(9-4-10-18(14)22)19-13-20(26-21(23)25-19)24-11-5-7-15-6-3-8-16(12-15)29(2,27)28;1-29(27,28)14-7-2-5-13(11-14)6-4-10-24-18-12-17(25-20(23)26-18)15-8-3-9-16(21)19(15)22/h3,6-11,16H,2,4-5,12-15H2,1H3,(H2,27,28,29);2*3,5-6,8-9,11-13,26H,4,7,10H2,1-2H3,(H,28,30)(H2,25,27,29);3,6-12,28H,2,4-5H2,1H3,(H2,23,27)(H2,24,25,26);3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H3,23,24,25,26);2-3,5,7-9,11-12H,4,6,10H2,1H3,(H3,23,24,25,26)
• InChIKey: LRAQCQQSYXGQHY-UHFFFAOYSA-N
• XLogP: 25.98
• TPSA: 592.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.07
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine (CID 172961362) is 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine is CC1(C)Oc2ccc(NCCCc3cc(-c4cccc(Cl)c4)nc(N)n3)cc2NC1=O.CC1(C)Oc2ccc(NCCCc3cc(-c4cccc(Cl)c4)nc(N)n3)cc2NC1=O.CS(=O)(=O)c1cccc(CCCNc2cc(-c3cccc(Cl)c3Cl)nc(N)n2)c1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(/C(N)=N/O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(C(=O)N3CCOCC3)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCCc2cccc(S(C)(=O)=O)c2)nc(N)n1.

What is the InChIKey of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine?

The InChIKey is LRAQCQQSYXGQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2.2C23H24ClN5O2.C21H22ClN5O.C21H23ClN4O2S.C20H20Cl2N4O2S/c1-17-21(6-3-7-22(17)26)23-16-20(28-25(27)29-23)5-2-4-18-8-10-19(11-9-18)24(31)30-12-14-32-15-13-30;2*1-23(2)21(30)28-19-12-16(8-9-20(19)31-23)26-10-4-7-17-13-18(29-22(25)27-17)14-5-3-6-15(24)11-14;1-13-17(6-3-7-18(13)22)19-12-16(25-21(24)26-19)5-2-4-14-8-10-15(11-9-14)20(23)27-28;1-14-17(9-4-10-18(14)22)19-13-20(26-21(23)25-19)24-11-5-7-15-6-3-8-16(12-15)29(2,27)28;1-29(27,28)14-7-2-5-13(11-14)6-4-10-24-18-12-17(25-20(23)26-18)15-8-3-9-16(21)19(15)22/h3,6-11,16H,2,4-5,12-15H2,1H3,(H2,27,28,29);2*3,5-6,8-9,11-13,26H,4,7,10H2,1-2H3,(H,28,30)(H2,25,27,29);3,6-12,28H,2,4-5H2,1H3,(H2,23,27)(H2,24,25,26);3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H3,23,24,25,26);2-3,5,7-9,11-12H,4,6,10H2,1H3,(H3,23,24,25,26).

What are the key properties of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine?

4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine has a molecular weight of 2605.07 g/mol, XLogP of 25.98, 38 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;bis(6-[3-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]propylamino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one);6-(3-chloro-2-methylphenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dichlorophenyl)-4-N-[3-(3-methylsulfonylphenyl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 172961362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).