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

C16H16N4O3 — CID 109339364

IUPACmethyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)NC3CC3)ncn2)cc1
InChIInChI=1S/C16H16N4O3/c1-23-16(22)10-2-4-11(5-3-10)19-14-8-13(17-9-18-14)15(21)20-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyFRSYFCXINKZDKP-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.90
Rot. Bonds5

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

methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109339364) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109339364
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)NC3CC3)ncn2)cc1
InChIInChI=1S/C16H16N4O3/c1-23-16(22)10-2-4-11(5-3-10)19-14-8-13(17-9-18-14)15(21)20-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyFRSYFCXINKZDKP-UHFFFAOYSA-N
XLogP1.90
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.90
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-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109341519
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
6-(4-bromoanilino)-N-cyclopentylpyrimidine-4-carboxamide
CID 109341498
N-cyclopentyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109341510
N-cyclopropyl-6-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109339315
6-anilino-N-cyclopentylpyrimidine-4-carboxamide
CID 109341462
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358901
N-cyclopropyl-6-(3,4,5-trimethoxyanilino)pyrimidine-4-carboxamide
CID 109339389
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109350619
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109339364) is methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C(=O)NC3CC3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FRSYFCXINKZDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-23-16(22)10-2-4-11(5-3-10)19-14-8-13(17-9-18-14)15(21)20-12-6-7-12/h2-5,8-9,12H,6-7H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 312.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109339364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).