5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine

C96H121ClN24S — CID 167561588

About 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine

5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine (PubChem CID 167561588) has the molecular formula C96H121ClN24S and a molecular weight of 1678.71 g/mol. Its IUPAC name is 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine
• PubChem CID: 167561588
• Molecular Formula: C96H121ClN24S
• Molecular Weight: 1678.71 g/mol
• Exact Mass: 1676.96
• IUPAC Name: 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine
• SMILES: C=C(C)c1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.C=C(C)c1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.C=C(C)c1cc(Sc2cnc(C)nc2N)c(C(C)C)cn1.C=Cc1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.C=Cc1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.Cc1ncc(Cc2cc(Cl)ncc2C(C)C)c(N)n1
• InChI: InChI=1S/2C17H22N4.C16H20N4S.2C16H20N4.C14H17ClN4/c2*1-10(2)15-9-20-16(11(3)4)7-13(15)6-14-8-19-12(5)21-17(14)18;1-9(2)12-7-19-13(10(3)4)6-14(12)21-15-8-18-11(5)20-16(15)17;2*1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17;1-8(2)12-7-18-13(15)5-10(12)4-11-6-17-9(3)19-14(11)16/h2*7-10H,3,6H2,1-2,4-5H3,(H2,18,19,21);6-9H,3H2,1-2,4-5H3,(H2,17,18,20);2*5,7-10H,1,6H2,2-4H3,(H2,17,18,20);5-8H,4H2,1-3H3,(H2,16,17,19)
• InChIKey: DSNPRUPKECGCHE-UHFFFAOYSA-N
• XLogP: 20.46
• TPSA: 388.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.71
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine?

The IUPAC name of 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine (CID 167561588) is 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine.

What is the SMILES notation for 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine?

The canonical SMILES for 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine is C=C(C)c1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.C=C(C)c1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.C=C(C)c1cc(Sc2cnc(C)nc2N)c(C(C)C)cn1.C=Cc1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.C=Cc1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.Cc1ncc(Cc2cc(Cl)ncc2C(C)C)c(N)n1.

What is the InChIKey of 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine?

The InChIKey is DSNPRUPKECGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N4.C16H20N4S.2C16H20N4.C14H17ClN4/c2*1-10(2)15-9-20-16(11(3)4)7-13(15)6-14-8-19-12(5)21-17(14)18;1-9(2)12-7-19-13(10(3)4)6-14(12)21-15-8-18-11(5)20-16(15)17;2*1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17;1-8(2)12-7-18-13(15)5-10(12)4-11-6-17-9(3)19-14(11)16/h2*7-10H,3,6H2,1-2,4-5H3,(H2,18,19,21);6-9H,3H2,1-2,4-5H3,(H2,17,18,20);2*5,7-10H,1,6H2,2-4H3,(H2,17,18,20);5-8H,4H2,1-3H3,(H2,16,17,19).

What are the key properties of 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine?

5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine has a molecular weight of 1678.71 g/mol, XLogP of 20.46, 23 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;bis(5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine);bis(2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine);2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 167561588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).