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

C25H30ClN7O3 — CID 56594618

IUPAC3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(Cl)c(OC)c1
InChIInChI=1S/C25H30ClN7O3/c1-31-9-11-33(12-10-31)18-7-5-17(6-8-18)29-22-15-23(28-16-27-22)32(2)25(34)30-20-13-19(35-3)14-21(36-4)24(20)26/h5-8,13-16H,9-12H2,1-4H3,(H,30,34)(H,27,28,29)
InChIKeyLHWUQEWJSRQLDB-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.31
Rot. Bonds7

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

3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 56594618) has the molecular formula C25H30ClN7O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
PubChem CID56594618
Molecular FormulaC25H30ClN7O3
Molecular Weight512.01 g/mol
Exact Mass511.21
IUPAC Name3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(Cl)c(OC)c1
InChIInChI=1S/C25H30ClN7O3/c1-31-9-11-33(12-10-31)18-7-5-17(6-8-18)29-22-15-23(28-16-27-22)32(2)25(34)30-20-13-19(35-3)14-21(36-4)24(20)26/h5-8,13-16H,9-12H2,1-4H3,(H,30,34)(H,27,28,29)
InChIKeyLHWUQEWJSRQLDB-UHFFFAOYSA-N
XLogP4.31
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-3,5-dimethoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The IUPAC name of 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 56594618) is 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is COc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(Cl)c(OC)c1.
What is the InChIKey of 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The InChIKey is LHWUQEWJSRQLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3/c1-31-9-11-33(12-10-31)18-7-5-17(6-8-18)29-22-15-23(28-16-27-22)32(2)25(34)30-20-13-19(35-3)14-21(36-4)24(20)26/h5-8,13-16H,9-12H2,1-4H3,(H,30,34)(H,27,28,29).
What are the key properties of 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 512.01 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 56594618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).