ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H27N3O3 — CID 41249610

IUPACethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCCC(C)C)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C19H27N3O3/c1-4-25-18(23)16-15(12-20-11-10-13(2)3)21-19(24)22-17(16)14-8-6-5-7-9-14/h5-9,13,17,20H,4,10-12H2,1-3H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyAXPIVIQLYQZETD-QGZVFWFLSA-N
MW345.44 g/mol
LogP2.49
Rot. Bonds8

About ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41249610) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41249610
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCCC(C)C)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C19H27N3O3/c1-4-25-18(23)16-15(12-20-11-10-13(2)3)21-19(24)22-17(16)14-8-6-5-7-9-14/h5-9,13,17,20H,4,10-12H2,1-3H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyAXPIVIQLYQZETD-QGZVFWFLSA-N
XLogP2.49
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-[(2-methoxyethylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665233
ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661045
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665248
ethyl (4R)-2-oxo-4-phenyl-6-[[(2S)-2-phenylbutanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7811397
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
ethyl 6-[(3-fluoroanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255787
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41249610) is ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCCC(C)C)NC(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AXPIVIQLYQZETD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-25-18(23)16-15(12-20-11-10-13(2)3)21-19(24)22-17(16)14-8-6-5-7-9-14/h5-9,13,17,20H,4,10-12H2,1-3H3,(H2,21,22,24)/t17-/m1/s1.
What are the key properties of ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[(3-methylbutylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41249610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).