ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H31N3O3 — CID 93139089

IUPACethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccccc2)N(CC)C(=O)N[C@H]1c1cccc(C)c1
InChIInChI=1S/C25H31N3O3/c1-5-28-21(17-27(4)16-19-12-8-7-9-13-19)22(24(29)31-6-2)23(26-25(28)30)20-14-10-11-18(3)15-20/h7-15,23H,5-6,16-17H2,1-4H3,(H,26,30)/t23-/m0/s1
InChIKeySHAYIKSRTFVRKD-QHCPKHFHSA-N
MW421.54 g/mol
LogP4.03
Rot. Bonds8

About ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139089) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139089
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nameethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccccc2)N(CC)C(=O)N[C@H]1c1cccc(C)c1
InChIInChI=1S/C25H31N3O3/c1-5-28-21(17-27(4)16-19-12-8-7-9-13-19)22(24(29)31-6-2)23(26-25(28)30)20-14-10-11-18(3)15-20/h7-15,23H,5-6,16-17H2,1-4H3,(H,26,30)/t23-/m0/s1
InChIKeySHAYIKSRTFVRKD-QHCPKHFHSA-N
XLogP4.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-ethyl-4-[[ethyl(methyl)amino]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821592
ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139092
ethyl 4-[[ethyl(methyl)amino]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821595
ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138963
ethyl 3-ethyl-6-(3-methylphenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823093
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821491
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143526
ethyl (6S)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143525
ethyl 3-ethyl-6-(3-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149361
ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140534

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139089) is ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccccc2)N(CC)C(=O)N[C@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SHAYIKSRTFVRKD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-5-28-21(17-27(4)16-19-12-8-7-9-13-19)22(24(29)31-6-2)23(26-25(28)30)20-14-10-11-18(3)15-20/h7-15,23H,5-6,16-17H2,1-4H3,(H,26,30)/t23-/m0/s1.
What are the key properties of ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).