methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate

C18H20N4O3 — CID 109341519

IUPACmethyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NC3CCCC3)ncn2)c1
InChIInChI=1S/C18H20N4O3/c1-25-18(24)12-5-4-8-14(9-12)21-16-10-15(19-11-20-16)17(23)22-13-6-2-3-7-13/h4-5,8-11,13H,2-3,6-7H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyUWKLAIMSFRNKFU-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.68
Rot. Bonds5

About methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109341519) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109341519
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Namemethyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NC3CCCC3)ncn2)c1
InChIInChI=1S/C18H20N4O3/c1-25-18(24)12-5-4-8-14(9-12)21-16-10-15(19-11-20-16)17(23)22-13-6-2-3-7-13/h4-5,8-11,13H,2-3,6-7H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyUWKLAIMSFRNKFU-UHFFFAOYSA-N
XLogP2.68
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109342097
methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846398
methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339364
N-cycloheptyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109354049
6-anilino-N-cyclopentylpyrimidine-4-carboxamide
CID 109341462
6-(3-acetamidoanilino)-N-cyclohexylpyrimidine-4-carboxamide
CID 109342093
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
6-(3-chloroanilino)-N-cyclopentylpyrimidine-4-carboxamide
CID 109341488
N-cyclopentyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109341510
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109355205
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109341519) is methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)NC3CCCC3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is UWKLAIMSFRNKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-25-18(24)12-5-4-8-14(9-12)21-16-10-15(19-11-20-16)17(23)22-13-6-2-3-7-13/h4-5,8-11,13H,2-3,6-7H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 340.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109341519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).