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

C20H24N4O3 — CID 109322901

IUPACmethyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C20H24N4O3/c1-13-12-17(18(25)22-14-8-4-3-5-9-14)24-20(21-13)23-16-11-7-6-10-15(16)19(26)27-2/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyOTSPLOJVQWVCGP-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.38
Rot. Bonds5

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

methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 109322901) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID109322901
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Namemethyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C20H24N4O3/c1-13-12-17(18(25)22-14-8-4-3-5-9-14)24-20(21-13)23-16-11-7-6-10-15(16)19(26)27-2/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyOTSPLOJVQWVCGP-UHFFFAOYSA-N
XLogP3.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322231
N-cycloheptyl-2-(2-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109332952
methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846397
2-anilino-N-cyclopentyl-6-methylpyrimidine-4-carboxamide
CID 109322174
methyl 4-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322233
methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109263144
N-cyclohexyl-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109322853
N-cyclohexyl-2-(3-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109322884
methyl 2-[[4-(3-methoxypropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109324151
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
2-(5-chloro-2-methylanilino)-N-cycloheptyl-6-methylpyrimidine-4-carboxamide
CID 109332958
N-cycloheptyl-2-(4-ethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109332948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 109322901) is methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NC2CCCCC2)n1.
What is the InChIKey of methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is OTSPLOJVQWVCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-12-17(18(25)22-14-8-4-3-5-9-14)24-20(21-13)23-16-11-7-6-10-15(16)19(26)27-2/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 368.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109322901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).