cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H30N2O4 — CID 2854673

IUPACcyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2OC(C)C)NC(=O)N1
InChIInChI=1S/C22H30N2O4/c1-14(2)28-18-12-8-7-11-17(18)20-19(15(3)23-22(26)24-20)21(25)27-13-16-9-5-4-6-10-16/h7-8,11-12,14,16,20H,4-6,9-10,13H2,1-3H3,(H2,23,24,26)
InChIKeyWALSBSPUQDRZBK-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.23
Rot. Bonds6

About cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2854673) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2854673
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namecyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2OC(C)C)NC(=O)N1
InChIInChI=1S/C22H30N2O4/c1-14(2)28-18-12-8-7-11-17(18)20-19(15(3)23-22(26)24-20)21(25)27-13-16-9-5-4-6-10-16/h7-8,11-12,14,16,20H,4-6,9-10,13H2,1-3H3,(H2,23,24,26)
InChIKeyWALSBSPUQDRZBK-UHFFFAOYSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexylmethyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007239
benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351853
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1263015
propan-2-yl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854869
propan-2-yl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722758
cyclooctyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847243
cyclohexyl (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691145
cyclohexylmethyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068633
3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 830118
(4-methylphenyl)methyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854982
cyclohexylmethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007272
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2854673) is cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2OC(C)C)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WALSBSPUQDRZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14(2)28-18-12-8-7-11-17(18)20-19(15(3)23-22(26)24-20)21(25)27-13-16-9-5-4-6-10-16/h7-8,11-12,14,16,20H,4-6,9-10,13H2,1-3H3,(H2,23,24,26).
What are the key properties of cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2854673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).