prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H22N2O4 — CID 7102823

IUPACprop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC)cc1
InChIInChI=1S/C18H22N2O4/c1-4-10-23-14-8-6-13(7-9-14)16-15(17(21)24-11-5-2)12(3)19-18(22)20-16/h5-9,16H,2,4,10-11H2,1,3H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyBGUNCDJDWLHIPF-INIZCTEOSA-N
MW330.38 g/mol
LogP2.83
Rot. Bonds7

About prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7102823) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7102823
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameprop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC)cc1
InChIInChI=1S/C18H22N2O4/c1-4-10-23-14-8-6-13(7-9-14)16-15(17(21)24-11-5-2)12(3)19-18(22)20-16/h5-9,16H,2,4,10-11H2,1,3H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyBGUNCDJDWLHIPF-INIZCTEOSA-N
XLogP2.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073454
2-methoxyethyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2922307
2-phenylethyl (4R)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7303824
ethyl 4-[4-(2-hydroxyethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23928066
prop-2-enyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 623634
methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907479
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7283152
oxolan-2-ylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854515
2-methoxyethyl 4-[4-[4-[4-[5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235523
prop-2-enyl 6-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23833479
1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3098412
3,3-dimethylbutan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131458

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7102823) is prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC)cc1.
What is the InChIKey of prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BGUNCDJDWLHIPF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-10-23-14-8-6-13(7-9-14)16-15(17(21)24-11-5-2)12(3)19-18(22)20-16/h5-9,16H,2,4,10-11H2,1,3H3,(H2,19,20,22)/t16-/m0/s1.
What are the key properties of prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7102823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).