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

C19H22N4O3 — CID 109342097

IUPACmethyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)NC3CCCCC3)ncn2)cc1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)13-7-9-15(10-8-13)22-17-11-16(20-12-21-17)18(24)23-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyCWQFVRDZGQHNDU-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.07
Rot. Bonds5

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

methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109342097) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109342097
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)NC3CCCCC3)ncn2)cc1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)13-7-9-15(10-8-13)22-17-11-16(20-12-21-17)18(24)23-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyCWQFVRDZGQHNDU-UHFFFAOYSA-N
XLogP3.07
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339364
methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109341519
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
6-(4-bromoanilino)-N-cyclopentylpyrimidine-4-carboxamide
CID 109341498
N-cyclopentyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109341510
6-anilino-N-cyclopentylpyrimidine-4-carboxamide
CID 109341462
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
N-cycloheptyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109354049
6-(3-acetamidoanilino)-N-cyclohexylpyrimidine-4-carboxamide
CID 109342093
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358901
methyl 4-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322233
methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109350619

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109342097) is methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C(=O)NC3CCCCC3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is CWQFVRDZGQHNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-19(25)13-7-9-15(10-8-13)22-17-11-16(20-12-21-17)18(24)23-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109342097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).