3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea

C21H18ClFN8O — CID 18967295

IUPAC3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cc1
InChIInChI=1S/C21H18ClFN8O/c1-31(2)21(32)29-13-5-3-12(4-6-13)28-20-24-10-17-18(30-20)19(26-11-25-17)27-14-7-8-16(23)15(22)9-14/h3-11H,1-2H3,(H,29,32)(H,24,28,30)(H,25,26,27)
InChIKeyTXUQSNSWBDRVIP-UHFFFAOYSA-N
MW452.88 g/mol
LogP4.79
Rot. Bonds5

About 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea

3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea (PubChem CID 18967295) has the molecular formula C21H18ClFN8O and a molecular weight of 452.88 g/mol. Its IUPAC name is 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
PubChem CID18967295
Molecular FormulaC21H18ClFN8O
Molecular Weight452.88 g/mol
Exact Mass452.13
IUPAC Name3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cc1
InChIInChI=1S/C21H18ClFN8O/c1-31(2)21(32)29-13-5-3-12(4-6-13)28-20-24-10-17-18(30-20)19(26-11-25-17)27-14-7-8-16(23)15(22)9-14/h3-11H,1-2H3,(H,29,32)(H,24,28,30)(H,25,26,27)
InChIKeyTXUQSNSWBDRVIP-UHFFFAOYSA-N
XLogP4.79
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea 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

methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
CID 18967297
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methyl-1-(5-methyl-1H-pyridazin-2-yl)propan-1-one
CID 151678803
1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 19709330
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
CID 54210937
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropane-1,3-diol
CID 19709142
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967331

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea (CID 18967295) is 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cc1.
What is the InChIKey of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea?
The InChIKey is TXUQSNSWBDRVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN8O/c1-31(2)21(32)29-13-5-3-12(4-6-13)28-20-24-10-17-18(30-20)19(26-11-25-17)27-14-7-8-16(23)15(22)9-14/h3-11H,1-2H3,(H,29,32)(H,24,28,30)(H,25,26,27).
What are the key properties of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea?
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea has a molecular weight of 452.88 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 18967295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).