3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H26N2O4 — CID 830118

IUPAC3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCCC(C)C
InChIInChI=1S/C19H26N2O4/c1-5-24-15-9-7-6-8-14(15)17-16(13(4)20-19(23)21-17)18(22)25-11-10-12(2)3/h6-9,12,17H,5,10-11H2,1-4H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyHKIAGDVXCNNLFR-KRWDZBQOSA-N
MW346.43 g/mol
LogP3.30
Rot. Bonds7

About 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 830118) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID830118
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCCC(C)C
InChIInChI=1S/C19H26N2O4/c1-5-24-15-9-7-6-8-14(15)17-16(13(4)20-19(23)21-17)18(22)25-11-10-12(2)3/h6-9,12,17H,5,10-11H2,1-4H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyHKIAGDVXCNNLFR-KRWDZBQOSA-N
XLogP3.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722758
2,2,2-trichloroethyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1123104
propyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102810
2-ethoxyethyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7105867
(4-methoxyphenyl)methyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351228
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322
methyl (4S)-4-[2-[2-[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152304
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549916
2-methylpropyl 4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843206
ethyl 4-[2-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843104

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 830118) is 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HKIAGDVXCNNLFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-24-15-9-7-6-8-14(15)17-16(13(4)20-19(23)21-17)18(22)25-11-10-12(2)3/h6-9,12,17H,5,10-11H2,1-4H3,(H2,20,21,23)/t17-/m0/s1.
What are the key properties of 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 830118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).