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

C20H25BrN2O5 — CID 2848385

IUPAC(3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc(Br)c1O
InChIInChI=1S/C20H25BrN2O5/c1-10-5-4-6-13(7-10)28-19(25)16-11(2)22-20(26)23-17(16)12-8-14(21)18(24)15(9-12)27-3/h8-10,13,17,24H,4-7H2,1-3H3,(H2,22,23,26)
InChIKeyOWDKJMRPVXKRPH-UHFFFAOYSA-N
MW453.33 g/mol
LogP3.91
Rot. Bonds4

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

(3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2848385) has the molecular formula C20H25BrN2O5 and a molecular weight of 453.33 g/mol. Its IUPAC name is (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2848385
Molecular FormulaC20H25BrN2O5
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC Name(3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc(Br)c1O
InChIInChI=1S/C20H25BrN2O5/c1-10-5-4-6-13(7-10)28-19(25)16-11(2)22-20(26)23-17(16)12-8-14(21)18(24)15(9-12)27-3/h8-10,13,17,24H,4-7H2,1-3H3,(H2,22,23,26)
InChIKeyOWDKJMRPVXKRPH-UHFFFAOYSA-N
XLogP3.91
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2848385) is (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc(Br)c1O.
What is the InChIKey of (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OWDKJMRPVXKRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O5/c1-10-5-4-6-13(7-10)28-19(25)16-11(2)22-20(26)23-17(16)12-8-14(21)18(24)15(9-12)27-3/h8-10,13,17,24H,4-7H2,1-3H3,(H2,22,23,26).
What are the key properties of (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 453.33 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2848385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).