3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C25H30ClN7O2 — CID 166717532

IUPAC3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(C)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIInChI=1S/C25H30ClN7O2/c1-17-13-20(35-4)14-21(24(17)26)30-25(34)32(3)23-15-22(27-16-28-23)29-18-5-7-19(8-6-18)33-11-9-31(2)10-12-33/h5-8,13-16H,9-12H2,1-4H3,(H,30,34)(H,27,28,29)
InChIKeyJFPIDBNXQSQPTC-UHFFFAOYSA-N
MW496.02 g/mol
LogP4.61
Rot. Bonds6

About 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 166717532) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
PubChem CID166717532
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(C)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIInChI=1S/C25H30ClN7O2/c1-17-13-20(35-4)14-21(24(17)26)30-25(34)32(3)23-15-22(27-16-28-23)29-18-5-7-19(8-6-18)33-11-9-31(2)10-12-33/h5-8,13-16H,9-12H2,1-4H3,(H,30,34)(H,27,28,29)
InChIKeyJFPIDBNXQSQPTC-UHFFFAOYSA-N
XLogP4.61
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 56594742
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(2,6-dichlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-(2,6-dimethylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;ethane;1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-phenylurea
CID 165023371
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-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
CID 166113033
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea
CID 87129194
1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea
CID 163436418
3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 118899272
2,6-dichloro-3,5-dimethoxyaniline;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;4-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 158466243
ethane;1-methyl-3-phenyl-1-[6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 164983888
tert-butyl 4-[4-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 165042329
1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 174216516

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The IUPAC name of 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 166717532) is 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is COc1cc(C)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1.
What is the InChIKey of 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The InChIKey is JFPIDBNXQSQPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-17-13-20(35-4)14-21(24(17)26)30-25(34)32(3)23-15-22(27-16-28-23)29-18-5-7-19(8-6-18)33-11-9-31(2)10-12-33/h5-8,13-16H,9-12H2,1-4H3,(H,30,34)(H,27,28,29).
What are the key properties of 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 496.02 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 166717532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).