methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate

C21H26N4O3 — CID 112846398

IUPACmethyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NC3CCCCCC3)nc(C)n2)c1
InChIInChI=1S/C21H26N4O3/c1-14-22-18(20(26)25-16-9-5-3-4-6-10-16)13-19(23-14)24-17-11-7-8-15(12-17)21(27)28-2/h7-8,11-13,16H,3-6,9-10H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyBKSMGDGMUZUUHV-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112846398) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112846398
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NC3CCCCCC3)nc(C)n2)c1
InChIInChI=1S/C21H26N4O3/c1-14-22-18(20(26)25-16-9-5-3-4-6-10-16)13-19(23-14)24-17-11-7-8-15(12-17)21(27)28-2/h7-8,11-13,16H,3-6,9-10H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyBKSMGDGMUZUUHV-UHFFFAOYSA-N
XLogP3.77
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N-cyclohexyl-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109364037
N-cyclohexyl-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109364005
6-(3-chloroanilino)-N-cyclohexyl-2-methylpyrimidine-4-carboxamide
CID 109364026
methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109341519
methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846397
6-(3-bromo-4-methylanilino)-N-cyclopentyl-2-methylpyrimidine-4-carboxamide
CID 109363363
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
N-cyclopentyl-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109363336
N-cyclopentyl-6-(3,4-difluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109363428
methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112848978

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112846398) is methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)NC3CCCCCC3)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is BKSMGDGMUZUUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-22-18(20(26)25-16-9-5-3-4-6-10-16)13-19(23-14)24-17-11-7-8-15(12-17)21(27)28-2/h7-8,11-13,16H,3-6,9-10H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112846398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).