1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride

C18H18Cl2N6O — CID 44532869

IUPAC1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride
SMILESCN(c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1)c1ccnc(N)n1.Cl
InChIInChI=1S/C18H17ClN6O.ClH/c1-25(16-9-10-21-17(20)24-16)15-7-5-13(6-8-15)22-18(26)23-14-4-2-3-12(19)11-14;/h2-11H,1H3,(H2,20,21,24)(H2,22,23,26);1H
InChIKeyUBAJHLYNLKELGL-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride

1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride (PubChem CID 44532869) has the molecular formula C18H18Cl2N6O and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride
PubChem CID44532869
Molecular FormulaC18H18Cl2N6O
Molecular Weight405.29 g/mol
Exact Mass404.09
IUPAC Name1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride
SMILESCN(c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1)c1ccnc(N)n1.Cl
InChIInChI=1S/C18H17ClN6O.ClH/c1-25(16-9-10-21-17(20)24-16)15-7-5-13(6-8-15)22-18(26)23-14-4-2-3-12(19)11-14;/h2-11H,1H3,(H2,20,21,24)(H2,22,23,26);1H
InChIKeyUBAJHLYNLKELGL-UHFFFAOYSA-N
XLogP4.55
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-Chlorophenyl)-N'-(2-pyridinyl)urea
CID 769416
1-(3,4-Dichlorophenyl)-3-(2-pyridyl)urea
CID 786649
Bisanilinopyrimidine, 9h
CID 70702155
Bisanilinopyrimidine, 9j
CID 70702157
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
N2-(3,5-dichlorophenyl)-4-(1H-pyrrol-1-yl)-1,3,5-triazin-2-amine
CID 2730357
N-(4-chlorophenyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819603
5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163184841
Bisanilinopyrimidine, 9f
CID 70702153
SM1-71
CID 131801160
1-(3-Chlorophenyl)-3-(3-methylpyridin-2-yl)urea
CID 836690
N-(3-Chlorophenyl)-N'-(2-pyrimidinyl)urea
CID 840362

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride?
The IUPAC name of 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride (CID 44532869) is 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride is CN(c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1)c1ccnc(N)n1.Cl.
What is the InChIKey of 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride?
The InChIKey is UBAJHLYNLKELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O.ClH/c1-25(16-9-10-21-17(20)24-16)15-7-5-13(6-8-15)22-18(26)23-14-4-2-3-12(19)11-14;/h2-11H,1H3,(H2,20,21,24)(H2,22,23,26);1H.
What are the key properties of 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride?
1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride has a molecular weight of 405.29 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-3-(3-chlorophenyl)urea;hydrochloride is sourced from PubChem (CID 44532869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).