(3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O4 — CID 3090729

IUPAC(3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-12-5-4-6-16(11-12)26-19(23)17-13(2)21-20(24)22-18(17)14-7-9-15(25-3)10-8-14/h7-10,12,16,18H,4-6,11H2,1-3H3,(H2,21,22,24)
InChIKeyNGSAABABSANLFD-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.44
Rot. Bonds4

About (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3090729) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3090729
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-12-5-4-6-16(11-12)26-19(23)17-13(2)21-20(24)22-18(17)14-7-9-15(25-3)10-8-14/h7-10,12,16,18H,4-6,11H2,1-3H3,(H2,21,22,24)
InChIKeyNGSAABABSANLFD-UHFFFAOYSA-N
XLogP3.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3090729) is (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc1.
What is the InChIKey of (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NGSAABABSANLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-5-4-6-16(11-12)26-19(23)17-13(2)21-20(24)22-18(17)14-7-9-15(25-3)10-8-14/h7-10,12,16,18H,4-6,11H2,1-3H3,(H2,21,22,24).
What are the key properties of (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3090729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).