1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea

C18H18ClN7O — CID 165164596

IUPAC1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cc(N)ccc1Cl)c1cc(Nc2ccc(N)cc2)ncn1
InChIInChI=1S/C18H18ClN7O/c1-26(18(27)25-15-8-12(21)4-7-14(15)19)17-9-16(22-10-23-17)24-13-5-2-11(20)3-6-13/h2-10H,20-21H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyAEJFWKHRPIDALT-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.71
Rot. Bonds4

About 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea

1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea (PubChem CID 165164596) has the molecular formula C18H18ClN7O and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea
PubChem CID165164596
Molecular FormulaC18H18ClN7O
Molecular Weight383.84 g/mol
Exact Mass383.13
IUPAC Name1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cc(N)ccc1Cl)c1cc(Nc2ccc(N)cc2)ncn1
InChIInChI=1S/C18H18ClN7O/c1-26(18(27)25-15-8-12(21)4-7-14(15)19)17-9-16(22-10-23-17)24-13-5-2-11(20)3-6-13/h2-10H,20-21H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyAEJFWKHRPIDALT-UHFFFAOYSA-N
XLogP3.71
TPSA122.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-(4-aminophenyl)-4-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 115264271
3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 158500601
1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine
CID 167547825
N-[3-[[6-[methyl-[(2-methylphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 141137793
3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 166717532
4-amino-N-[4-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 11154269
4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
CID 106973176
3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 164788089
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
CID 166113033
1-(3-aminophenyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 61296394
ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 164983888
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea
CID 87129194

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea?
The IUPAC name of 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea (CID 165164596) is 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea.
What is the SMILES notation for 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea?
The canonical SMILES for 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea is CN(C(=O)Nc1cc(N)ccc1Cl)c1cc(Nc2ccc(N)cc2)ncn1.
What is the InChIKey of 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea?
The InChIKey is AEJFWKHRPIDALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O/c1-26(18(27)25-15-8-12(21)4-7-14(15)19)17-9-16(22-10-23-17)24-13-5-2-11(20)3-6-13/h2-10H,20-21H2,1H3,(H,25,27)(H,22,23,24).
What are the key properties of 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea?
1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea has a molecular weight of 383.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea is sourced from PubChem (CID 165164596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).