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

C19H26N2O4 — CID 7073454

IUPACbutyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC)cc1
InChIInChI=1S/C19H26N2O4/c1-4-6-12-25-18(22)16-13(3)20-19(23)21-17(16)14-7-9-15(10-8-14)24-11-5-2/h7-10,17H,4-6,11-12H2,1-3H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyLKHCTYNKJPGINX-KRWDZBQOSA-N
MW346.43 g/mol
LogP3.45
Rot. Bonds8

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

butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7073454) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7073454
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namebutyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC)cc1
InChIInChI=1S/C19H26N2O4/c1-4-6-12-25-18(22)16-13(3)20-19(23)21-17(16)14-7-9-15(10-8-14)24-11-5-2/h7-10,17H,4-6,11-12H2,1-3H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyLKHCTYNKJPGINX-KRWDZBQOSA-N
XLogP3.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7073454) is butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC)cc1.
What is the InChIKey of butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LKHCTYNKJPGINX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-6-12-25-18(22)16-13(3)20-19(23)21-17(16)14-7-9-15(10-8-14)24-11-5-2/h7-10,17H,4-6,11-12H2,1-3H3,(H2,20,21,23)/t17-/m0/s1.
What are the key properties of butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7073454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).