ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate

C17H19N3O3 — CID 830687

IUPACethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)CC
InChIInChI=1S/C17H19N3O3/c1-4-13(21)19-16-14(17(22)23-5-2)11(3)18-15(20-16)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H,18,19,20,21)
InChIKeyQJCGIXVMQIHNNV-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate

ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate (PubChem CID 830687) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate
PubChem CID830687
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)CC
InChIInChI=1S/C17H19N3O3/c1-4-13(21)19-16-14(17(22)23-5-2)11(3)18-15(20-16)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H,18,19,20,21)
InChIKeyQJCGIXVMQIHNNV-UHFFFAOYSA-N
XLogP2.98
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-amino-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 611239
N-(5-acetyl-2-methyl-6-phenylpyrimidin-4-yl)-2-methylpropanamide
CID 726949
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
N-(5-acetyl-6-methyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide
CID 873515
N-(5-acetyl-2,6-dimethyl-4-pyrimidinyl)-2-phenylacetamide
CID 873978
N-(5-acetyl-2-methyl-6-phenylpyrimidin-4-yl)acetamide
CID 840037
N-(5-acetyl-6-methyl-2-phenylpyrimidin-4-yl)acetamide
CID 873523
Ethyl 4-(isobutyrylamino)-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 830688
Methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylamino)pyrimidine-5-carboxylate
CID 17989605
Ethyl 4-(acetylamino)-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 873454
Methyl 2-(benzylamino)-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 11771954
Ethyl 2-(3-aminoanilino)-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 53248771

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate (CID 830687) is ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)CC.
What is the InChIKey of ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate?
The InChIKey is QJCGIXVMQIHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-13(21)19-16-14(17(22)23-5-2)11(3)18-15(20-16)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H,18,19,20,21).
What are the key properties of ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate?
ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 830687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).