methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate

C17H20N4O3 — CID 109340901

IUPACmethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCC(C)NC(=O)c1cc(Nc2ccccc2C(=O)OC)ncn1
InChIInChI=1S/C17H20N4O3/c1-4-11(2)20-16(22)14-9-15(19-10-18-14)21-13-8-6-5-7-12(13)17(23)24-3/h5-11H,4H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeySSBCVQJEZQQXOR-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.54
Rot. Bonds6

About methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109340901) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109340901
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCC(C)NC(=O)c1cc(Nc2ccccc2C(=O)OC)ncn1
InChIInChI=1S/C17H20N4O3/c1-4-11(2)20-16(22)14-9-15(19-10-18-14)21-13-8-6-5-7-12(13)17(23)24-3/h5-11H,4H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeySSBCVQJEZQQXOR-UHFFFAOYSA-N
XLogP2.54
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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

Analyze methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340941
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
N-butan-2-yl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109340845
N-butan-2-yl-6-(2-methoxy-5-methylanilino)pyrimidine-4-carboxamide
CID 109340888
methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109346993
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109356166
N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109340874
methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866294
methyl 2-[[6-[(3-methoxyphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358852
6-(4-acetamidoanilino)-N-butan-2-ylpyrimidine-4-carboxamide
CID 109340900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109340901) is methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate is CCC(C)NC(=O)c1cc(Nc2ccccc2C(=O)OC)ncn1.
What is the InChIKey of methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SSBCVQJEZQQXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-11(2)20-16(22)14-9-15(19-10-18-14)21-13-8-6-5-7-12(13)17(23)24-3/h5-11H,4H2,1-3H3,(H,20,22)(H,18,19,21).
What are the key properties of methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109340901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).