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

C17H20N4O3 — CID 109297417

IUPACmethyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCC(C)NC(=O)c1ccnc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C17H20N4O3/c1-4-11(2)19-15(22)14-9-10-18-17(21-14)20-13-7-5-12(6-8-13)16(23)24-3/h5-11H,4H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyXRGYGTIHIKQULW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.54
Rot. Bonds6

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

methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109297417) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109297417
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCC(C)NC(=O)c1ccnc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C17H20N4O3/c1-4-11(2)19-15(22)14-9-10-18-17(21-14)20-13-7-5-12(6-8-13)16(23)24-3/h5-11H,4H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyXRGYGTIHIKQULW-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 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

N-butan-2-yl-2-(4-ethylanilino)pyrimidine-4-carboxamide
CID 109297372
N-butan-2-yl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109297361
methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297032
methyl 4-[[4-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165860
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109321533
N-butan-2-yl-2-(2,6-dichloroanilino)pyrimidine-4-carboxamide
CID 109297451
methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318359
N-butan-2-yl-2-(2,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109297406
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305468
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318361

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109297417) is methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate is CCC(C)NC(=O)c1ccnc(Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is XRGYGTIHIKQULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-11(2)19-15(22)14-9-10-18-17(21-14)20-13-7-5-12(6-8-13)16(23)24-3/h5-11H,4H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-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 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109297417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).