ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C24H35N3O3 — CID 93138937

IUPACethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC[C@@H]2C)N(C)C(=O)N[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H35N3O3/c1-6-30-23(28)21-20(15-27-14-8-7-9-17(27)4)26(5)24(29)25-22(21)19-12-10-18(11-13-19)16(2)3/h10-13,16-17,22H,6-9,14-15H2,1-5H3,(H,25,29)/t17-,22+/m0/s1
InChIKeyKBVHYBNEXMSFOC-HTAPYJJXSA-N
MW413.56 g/mol
LogP4.20
Rot. Bonds6

About ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93138937) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93138937
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Nameethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC[C@@H]2C)N(C)C(=O)N[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H35N3O3/c1-6-30-23(28)21-20(15-27-14-8-7-9-17(27)4)26(5)24(29)25-22(21)19-12-10-18(11-13-19)16(2)3/h10-13,16-17,22H,6-9,14-15H2,1-5H3,(H,25,29)/t17-,22+/m0/s1
InChIKeyKBVHYBNEXMSFOC-HTAPYJJXSA-N
XLogP4.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821477
ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98625317
ethyl (6S)-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93142073
ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823080
ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42822711
ethyl (6R)-6-(4-chlorophenyl)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625695
ethyl (6R)-6-(4-chlorophenyl)-4-[[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140199
ethyl (6R)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141022
ethyl (6S)-3-methyl-6-(4-methylphenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422988
ethyl (6R)-4-[[(3R)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139521
ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139520
ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93138928

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 93138937) is ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCC[C@@H]2C)N(C)C(=O)N[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KBVHYBNEXMSFOC-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-6-30-23(28)21-20(15-27-14-8-7-9-17(27)4)26(5)24(29)25-22(21)19-12-10-18(11-13-19)16(2)3/h10-13,16-17,22H,6-9,14-15H2,1-5H3,(H,25,29)/t17-,22+/m0/s1.
What are the key properties of ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93138937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).