1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea

C31H39ClN10O2 — CID 158693336

IUPAC1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2nc(C)cc(Cl)n2)c1.Cc1cccc(NC(=O)Nc2nc(C)cc(NCCCN(C)C)n2)c1
InChIInChI=1S/C18H26N6O.C13H13ClN4O/c1-13-7-5-8-15(11-13)21-18(25)23-17-20-14(2)12-16(22-17)19-9-6-10-24(3)4;1-8-4-3-5-10(6-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h5,7-8,11-12H,6,9-10H2,1-4H3,(H3,19,20,21,22,23,25);3-7H,1-2H3,(H2,15,16,17,18,19)
InChIKeyIGPYWZWSKBFXGF-UHFFFAOYSA-N
MW619.17 g/mol
LogP6.49
Rot. Bonds9

About 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea

1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea (PubChem CID 158693336) has the molecular formula C31H39ClN10O2 and a molecular weight of 619.17 g/mol. Its IUPAC name is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
PubChem CID158693336
Molecular FormulaC31H39ClN10O2
Molecular Weight619.17 g/mol
Exact Mass618.29
IUPAC Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2nc(C)cc(Cl)n2)c1.Cc1cccc(NC(=O)Nc2nc(C)cc(NCCCN(C)C)n2)c1
InChIInChI=1S/C18H26N6O.C13H13ClN4O/c1-13-7-5-8-15(11-13)21-18(25)23-17-20-14(2)12-16(22-17)19-9-6-10-24(3)4;1-8-4-3-5-10(6-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h5,7-8,11-12H,6,9-10H2,1-4H3,(H3,19,20,21,22,23,25);3-7H,1-2H3,(H2,15,16,17,18,19)
InChIKeyIGPYWZWSKBFXGF-UHFFFAOYSA-N
XLogP6.49
TPSA149.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
2-N-[3-(dimethylamino)propyl]-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112913671
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 159714746
tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate
CID 122507335
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 112913567
N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
CID 140900566
4-N-[3-(dimethylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 91504160
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(4-methylphenyl)urea
CID 122507242
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 157424648
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea (CID 158693336) is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2nc(C)cc(Cl)n2)c1.Cc1cccc(NC(=O)Nc2nc(C)cc(NCCCN(C)C)n2)c1.
What is the InChIKey of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea?
The InChIKey is IGPYWZWSKBFXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C13H13ClN4O/c1-13-7-5-8-15(11-13)21-18(25)23-17-20-14(2)12-16(22-17)19-9-6-10-24(3)4;1-8-4-3-5-10(6-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h5,7-8,11-12H,6,9-10H2,1-4H3,(H3,19,20,21,22,23,25);3-7H,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea?
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea has a molecular weight of 619.17 g/mol, XLogP of 6.49, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 158693336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).