methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate

C21H25N3O5 — CID 102595670

IUPACmethyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1OC(C)=O)CCC[C@@H]2N(C)[C@H](C)c1ccccc1
InChIInChI=1S/C21H25N3O5/c1-13(15-9-6-5-7-10-15)23(3)16-11-8-12-24-19(16)22-17(21(27)28-4)18(20(24)26)29-14(2)25/h5-7,9-10,13,16H,8,11-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyABGSBOUIQSXNQA-CJNGLKHVSA-N
MW399.45 g/mol
LogP2.48
Rot. Bonds5

About methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate

methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 102595670) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID102595670
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Namemethyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1OC(C)=O)CCC[C@@H]2N(C)[C@H](C)c1ccccc1
InChIInChI=1S/C21H25N3O5/c1-13(15-9-6-5-7-10-15)23(3)16-11-8-12-24-19(16)22-17(21(27)28-4)18(20(24)26)29-14(2)25/h5-7,9-10,13,16H,8,11-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyABGSBOUIQSXNQA-CJNGLKHVSA-N
XLogP2.48
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

N-benzyl-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677515
N-benzyl-5-hydroxy-N,1-dimethyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677517
methyl 9-(dimethylaminomethyl)-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
CID 54686296
methyl N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N-methylcarbamate
CID 59771050
Methyl 2-[(4-fluorophenyl)methyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 141295056
6-(4-Ethylpiperazine-1-carbonyl)-2-[(4-fluorophenyl)methyl]-5-methoxy-3-methylpyrimidin-4-one
CID 141295069
[(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate
CID 143148954
methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
CID 143300452
Methyl 2-(3-fluoro-1,1-diphenylpropan-2-yl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170945438
Methyl 2-(1-fluoro-2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170945471
methyl 3-hydroxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 173049481
methyl 3-hydroxy-9-[methyl-[(1S)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 173049521

Frequently Asked Questions

What is the IUPAC name of methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate (CID 102595670) is methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1OC(C)=O)CCC[C@@H]2N(C)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is ABGSBOUIQSXNQA-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(15-9-6-5-7-10-15)23(3)16-11-8-12-24-19(16)22-17(21(27)28-4)18(20(24)26)29-14(2)25/h5-7,9-10,13,16H,8,11-12H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 102595670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).