ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O3 — CID 818250

IUPACethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H20N2O3/c1-3-25-19(23)16-11(2)21-20(24)22-18(16)15-10-9-13-8-7-12-5-4-6-14(15)17(12)13/h4-6,9-10,18H,3,7-8H2,1-2H3,(H2,21,22,24)/t18-/m1/s1
InChIKeyABMDKINLKZAKFI-GOSISDBHSA-N
MW336.39 g/mol
LogP3.13
Rot. Bonds3

About ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 818250) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID818250
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H20N2O3/c1-3-25-19(23)16-11(2)21-20(24)22-18(16)15-10-9-13-8-7-12-5-4-6-14(15)17(12)13/h4-6,9-10,18H,3,7-8H2,1-2H3,(H2,21,22,24)/t18-/m1/s1
InChIKeyABMDKINLKZAKFI-GOSISDBHSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1097702
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369359
(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369356
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102814
methyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 793251
ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762
ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52951641
2-ethylsulfanylethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855209

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 818250) is ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc2c3c(cccc13)CC2.
What is the InChIKey of ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ABMDKINLKZAKFI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-25-19(23)16-11(2)21-20(24)22-18(16)15-10-9-13-8-7-12-5-4-6-14(15)17(12)13/h4-6,9-10,18H,3,7-8H2,1-2H3,(H2,21,22,24)/t18-/m1/s1.
What are the key properties of ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 818250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).