methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate

C17H17ClN4O3 — CID 109361305

IUPACmethyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESC=CCNc1cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)nc(C)n1
InChIInChI=1S/C17H17ClN4O3/c1-4-7-19-15-9-14(20-10(2)21-15)16(23)22-13-8-11(17(24)25-3)5-6-12(13)18/h4-6,8-9H,1,7H2,2-3H3,(H,22,23)(H,19,20,21)
InChIKeySYIVNGZYUJLPLF-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.08
Rot. Bonds6

About methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate

methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109361305) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109361305
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Namemethyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESC=CCNc1cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)nc(C)n1
InChIInChI=1S/C17H17ClN4O3/c1-4-7-19-15-9-14(20-10(2)21-15)16(23)22-13-8-11(17(24)25-3)5-6-12(13)18/h4-6,8-9H,1,7H2,2-3H3,(H,22,23)(H,19,20,21)
InChIKeySYIVNGZYUJLPLF-UHFFFAOYSA-N
XLogP3.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate 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 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate
CID 109202416
N-(2,5-dimethylphenyl)-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361253
2-methyl-N-(4-methylphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361248
N-(4-tert-butylphenyl)-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361268
2-methyl-6-(prop-2-enylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109361326
methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109368332
methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109340339
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109333151
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361212
methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109321323
N-cyclopentyl-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361162

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109361305) is methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate is C=CCNc1cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)nc(C)n1.
What is the InChIKey of methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is SYIVNGZYUJLPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-4-7-19-15-9-14(20-10(2)21-15)16(23)22-13-8-11(17(24)25-3)5-6-12(13)18/h4-6,8-9H,1,7H2,2-3H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 360.80 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109361305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).