1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane

C54H73ClF6N18O5 — CID 158607481

IUPAC1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane
SMILESC.CN(C)CCCNc1ccnc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CN(C)CCCNc1nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)ncc1F.Cc1cc(NC(=O)Nc2ncc(F)c(NCCCN(C)C)n2)ccc1Cl
InChIInChI=1S/C18H23F3N6O2.C18H24F2N6O2.C17H22ClFN6O.CH4/c1-18(20,21)29-13-7-5-12(6-8-13)24-17(28)26-16-23-11-14(19)15(25-16)22-9-4-10-27(2)3;1-18(19,20)28-14-7-5-13(6-8-14)23-17(27)25-16-22-11-9-15(24-16)21-10-4-12-26(2)3;1-11-9-12(5-6-13(11)18)22-17(26)24-16-21-10-14(19)15(23-16)20-7-4-8-25(2)3;/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28);5-9,11H,4,10,12H2,1-3H3,(H3,21,22,23,24,25,27);5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26);1H4
InChIKeyHWKLMTJSLCVCSW-UHFFFAOYSA-N
MW1203.74 g/mol
LogP11.31
Rot. Bonds25

About 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane

1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane (PubChem CID 158607481) has the molecular formula C54H73ClF6N18O5 and a molecular weight of 1203.74 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane
PubChem CID158607481
Molecular FormulaC54H73ClF6N18O5
Molecular Weight1203.74 g/mol
Exact Mass1202.56
IUPAC Name1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane
SMILESC.CN(C)CCCNc1ccnc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CN(C)CCCNc1nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)ncc1F.Cc1cc(NC(=O)Nc2ncc(F)c(NCCCN(C)C)n2)ccc1Cl
InChIInChI=1S/C18H23F3N6O2.C18H24F2N6O2.C17H22ClFN6O.CH4/c1-18(20,21)29-13-7-5-12(6-8-13)24-17(28)26-16-23-11-14(19)15(25-16)22-9-4-10-27(2)3;1-18(19,20)28-14-7-5-13(6-8-14)23-17(27)25-16-22-11-9-15(24-16)21-10-4-12-26(2)3;1-11-9-12(5-6-13(11)18)22-17(26)24-16-21-10-14(19)15(23-16)20-7-4-8-25(2)3;/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28);5-9,11H,4,10,12H2,1-3H3,(H3,21,22,23,24,25,27);5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26);1H4
InChIKeyHWKLMTJSLCVCSW-UHFFFAOYSA-N
XLogP11.31
TPSA265.00 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.74
LogP ≤ 511.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane with MolForge

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Related Compounds

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3-[(2-chlorophenyl)methyl]-1-(4-ethoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 44412818
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
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1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]urea
CID 145950796
N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine
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6-N-(4-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
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6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
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1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
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US9359338, Exe. 110
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane (CID 158607481) is 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane is C.CN(C)CCCNc1ccnc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CN(C)CCCNc1nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)ncc1F.Cc1cc(NC(=O)Nc2ncc(F)c(NCCCN(C)C)n2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane?
The InChIKey is HWKLMTJSLCVCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2.C18H24F2N6O2.C17H22ClFN6O.CH4/c1-18(20,21)29-13-7-5-12(6-8-13)24-17(28)26-16-23-11-14(19)15(25-16)22-9-4-10-27(2)3;1-18(19,20)28-14-7-5-13(6-8-14)23-17(27)25-16-22-11-9-15(24-16)21-10-4-12-26(2)3;1-11-9-12(5-6-13(11)18)22-17(26)24-16-21-10-14(19)15(23-16)20-7-4-8-25(2)3;/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28);5-9,11H,4,10,12H2,1-3H3,(H3,21,22,23,24,25,27);5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26);1H4.
What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane?
1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane has a molecular weight of 1203.74 g/mol, XLogP of 11.31, 25 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;methane is sourced from PubChem (CID 158607481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).