ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate

C18H21N3O3 — CID 830688

IUPACethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C
InChIInChI=1S/C18H21N3O3/c1-5-24-18(23)14-12(4)19-15(13-9-7-6-8-10-13)20-16(14)21-17(22)11(2)3/h6-11H,5H2,1-4H3,(H,19,20,21,22)
InChIKeySETFCFQOELXABP-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.22
Rot. Bonds5

About ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate

ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 830688) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate
PubChem CID830688
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C
InChIInChI=1S/C18H21N3O3/c1-5-24-18(23)14-12(4)19-15(13-9-7-6-8-10-13)20-16(14)21-17(22)11(2)3/h6-11H,5H2,1-4H3,(H,19,20,21,22)
InChIKeySETFCFQOELXABP-UHFFFAOYSA-N
XLogP3.22
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.22
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
Ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate
CID 830687
N-(5-acetyl-6-methyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide
CID 873515
Ethyl 4-ethyl-6-(4-methylpiperidine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 45488624
N-(5-acetyl-2,6-dimethyl-4-pyrimidinyl)-2-phenylacetamide
CID 873978
N-(5-acetyl-6-methyl-2-phenylpyrimidin-4-yl)acetamide
CID 873523
Methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylamino)pyrimidine-5-carboxylate
CID 17989605
Ethyl 4-(acetylamino)-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 873454
Ethyl 2-(3-aminoanilino)-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 53248771
Ethyl 2-(benzylamino)-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 53248772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate (CID 830688) is ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C.
What is the InChIKey of ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is SETFCFQOELXABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-5-24-18(23)14-12(4)19-15(13-9-7-6-8-10-13)20-16(14)21-17(22)11(2)3/h6-11H,5H2,1-4H3,(H,19,20,21,22).
What are the key properties of ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-(2-methylpropanoylamino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 830688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).