1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea

C19H25ClN6O — CID 160817652

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea
SMILESCNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C19H25ClN6O/c1-12-4-7-14(10-15(12)20)23-19(27)26-18-24-16(13-5-6-13)11-17(25-18)22-9-3-8-21-2/h4,7,10-11,13,21H,3,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyUUBDXEDOQAYDQS-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.98
Rot. Bonds8

About 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea

1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea (PubChem CID 160817652) has the molecular formula C19H25ClN6O and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea
PubChem CID160817652
Molecular FormulaC19H25ClN6O
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea
SMILESCNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C19H25ClN6O/c1-12-4-7-14(10-15(12)20)23-19(27)26-18-24-16(13-5-6-13)11-17(25-18)22-9-3-8-21-2/h4,7,10-11,13,21H,3,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyUUBDXEDOQAYDQS-UHFFFAOYSA-N
XLogP3.98
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea
CID 160817650
1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea
CID 158171276
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 159714746
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
1-(3-chloro-4-methylphenyl)-3-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074936
4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene
CID 158730442
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 157424648
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea (CID 160817652) is 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea is CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea?
The InChIKey is UUBDXEDOQAYDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O/c1-12-4-7-14(10-15(12)20)23-19(27)26-18-24-16(13-5-6-13)11-17(25-18)22-9-3-8-21-2/h4,7,10-11,13,21H,3,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea?
1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea has a molecular weight of 388.90 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea is sourced from PubChem (CID 160817652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).