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

C19H23ClN4O3 — CID 109333151

IUPACmethyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(C)nc(NCCC(C)C)n2)c1
InChIInChI=1S/C19H23ClN4O3/c1-11(2)7-8-21-19-22-12(3)9-16(24-19)17(25)23-15-10-13(18(26)27-4)5-6-14(15)20/h5-6,9-11H,7-8H2,1-4H3,(H,23,25)(H,21,22,24)
InChIKeyUVZBIQCLRUUXHM-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.94
Rot. Bonds7

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

methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109333151) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109333151
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Namemethyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(C)nc(NCCC(C)C)n2)c1
InChIInChI=1S/C19H23ClN4O3/c1-11(2)7-8-21-19-22-12(3)9-16(24-19)17(25)23-15-10-13(18(26)27-4)5-6-14(15)20/h5-6,9-11H,7-8H2,1-4H3,(H,23,25)(H,21,22,24)
InChIKeyUVZBIQCLRUUXHM-UHFFFAOYSA-N
XLogP3.94
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109321323
N-(3,4-dichlorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333175
N-(3,5-dichlorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333178
N-(2,4-dimethoxyphenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333139
N-(2-fluorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333115
methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320941
N-(4-fluorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333116
N-(3-acetylphenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333144
6-methyl-2-(3-methylbutylamino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109333110
methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112912009
N-[(2-chlorophenyl)methyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109328905
N-(2-chlorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320908

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109333151) is methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cc(C)nc(NCCC(C)C)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is UVZBIQCLRUUXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-11(2)7-8-21-19-22-12(3)9-16(24-19)17(25)23-15-10-13(18(26)27-4)5-6-14(15)20/h5-6,9-11H,7-8H2,1-4H3,(H,23,25)(H,21,22,24).
What are the key properties of methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 390.87 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109333151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).