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

C21H26N4O3 — CID 112846397

IUPACmethyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)NC2CCCCCC2)nc(C)n1
InChIInChI=1S/C21H26N4O3/c1-14-22-18(20(26)24-15-9-5-3-4-6-10-15)13-19(23-14)25-17-12-8-7-11-16(17)21(27)28-2/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyJDILPDYSGLDSHD-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.77
Rot. Bonds5

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

methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112846397) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112846397
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)NC2CCCCCC2)nc(C)n1
InChIInChI=1S/C21H26N4O3/c1-14-22-18(20(26)24-15-9-5-3-4-6-10-15)13-19(23-14)25-17-12-8-7-11-16(17)21(27)28-2/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyJDILPDYSGLDSHD-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 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N-cycloheptyl-6-(2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109373996
methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322901
N-cyclohexyl-6-(2-ethoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109364039
methyl 2-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322231
methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846398
N-cyclopentyl-2-methyl-6-(2-phenoxyanilino)pyrimidine-4-carboxamide
CID 109363408
N-cyclohexyl-2-methyl-6-(2-morpholin-4-ylanilino)pyrimidine-4-carboxamide
CID 109364061
6-(2-chloroanilino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109361076
methyl 2-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366288
N-cyclohexyl-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109364037
methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 112848094
N-cyclohexyl-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109364005

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112846397) is methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C(=O)NC2CCCCCC2)nc(C)n1.
What is the InChIKey of methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is JDILPDYSGLDSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-22-18(20(26)24-15-9-5-3-4-6-10-15)13-19(23-14)25-17-12-8-7-11-16(17)21(27)28-2/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[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 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112846397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).