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

C17H20N4O3 — CID 109340145

IUPACmethyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCCCNC(=O)c1cc(Nc2cccc(C(=O)OC)c2)ncn1
InChIInChI=1S/C17H20N4O3/c1-3-4-8-18-16(22)14-10-15(20-11-19-14)21-13-7-5-6-12(9-13)17(23)24-2/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyJNRNCKZGOQMXRP-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.54
Rot. Bonds7

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

methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109340145) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109340145
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCCCNC(=O)c1cc(Nc2cccc(C(=O)OC)c2)ncn1
InChIInChI=1S/C17H20N4O3/c1-3-4-8-18-16(22)14-10-15(20-11-19-14)21-13-7-5-6-12(9-13)17(23)24-2/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyJNRNCKZGOQMXRP-UHFFFAOYSA-N
XLogP2.54
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354575
methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109288066
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109341519
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
CID 109340122
6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354614
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109340145) is methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate is CCCCNC(=O)c1cc(Nc2cccc(C(=O)OC)c2)ncn1.
What is the InChIKey of methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is JNRNCKZGOQMXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-4-8-18-16(22)14-10-15(20-11-19-14)21-13-7-5-6-12(9-13)17(23)24-2/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109340145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).