methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate

C20H17ClN4O3 — CID 109303705

IUPACmethyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccnc(NCc3ccccc3)n2)c1
InChIInChI=1S/C20H17ClN4O3/c1-28-19(27)14-7-8-15(21)17(11-14)24-18(26)16-9-10-22-20(25-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyGEGBNQPBSKJRMU-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.78
Rot. Bonds6

About methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate

methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate (PubChem CID 109303705) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
PubChem CID109303705
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccnc(NCc3ccccc3)n2)c1
InChIInChI=1S/C20H17ClN4O3/c1-28-19(27)14-7-8-15(21)17(11-14)24-18(26)16-9-10-22-20(25-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyGEGBNQPBSKJRMU-UHFFFAOYSA-N
XLogP3.78
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate 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 3-[[4-(benzylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109209878
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
2-(benzylamino)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109303727
2-(benzylamino)-N-(3-chloro-4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109303680
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279
2-(benzylamino)-N-phenylpyrimidine-4-carboxamide
CID 109303645
methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate
CID 109209727
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
2-(benzylamino)-N-(2-bromo-4-methylphenyl)pyrimidine-4-carboxamide
CID 109303716
2-[(4-methoxyphenyl)methylamino]-N-phenylpyrimidine-4-carboxamide
CID 109306366
N-(2-chlorophenyl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299706

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate (CID 109303705) is methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2ccnc(NCc3ccccc3)n2)c1.
What is the InChIKey of methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is GEGBNQPBSKJRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-28-19(27)14-7-8-15(21)17(11-14)24-18(26)16-9-10-22-20(25-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate has a molecular weight of 396.83 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109303705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).