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

C17H19ClN4O3 — CID 109340339

IUPACmethyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(NCC(C)C)ncn2)c1
InChIInChI=1S/C17H19ClN4O3/c1-10(2)8-19-15-7-14(20-9-21-15)16(23)22-13-6-11(17(24)25-3)4-5-12(13)18/h4-7,9-10H,8H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyDLZGYQIMPHIPGB-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.24
Rot. Bonds6

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

methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109340339) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109340339
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Namemethyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(NCC(C)C)ncn2)c1
InChIInChI=1S/C17H19ClN4O3/c1-10(2)8-19-15-7-14(20-9-21-15)16(23)22-13-6-11(17(24)25-3)4-5-12(13)18/h4-7,9-10H,8H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyDLZGYQIMPHIPGB-UHFFFAOYSA-N
XLogP3.24
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109340717
methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340340
methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354365
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate
CID 109225067
methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109354250
N-(2,4-dimethylphenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340287
N-(2-methylphenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340281
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340312
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109340339) is methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cc(NCC(C)C)ncn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is DLZGYQIMPHIPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-10(2)8-19-15-7-14(20-9-21-15)16(23)22-13-6-11(17(24)25-3)4-5-12(13)18/h4-7,9-10H,8H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 362.82 g/mol, XLogP of 3.24, 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-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109340339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).