methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate

C18H21N3O4 — CID 54709851

IUPACmethyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)Cc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-20(11-12-7-4-3-5-8-12)13-9-6-10-21-16(13)19-14(18(24)25-2)15(22)17(21)23/h3-5,7-8,13,22H,6,9-11H2,1-2H3
InChIKeyLLYHVAKXQNVJKU-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.70
Rot. Bonds4

About methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate

methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 54709851) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID54709851
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)Cc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-20(11-12-7-4-3-5-8-12)13-9-6-10-21-16(13)19-14(18(24)25-2)15(22)17(21)23/h3-5,7-8,13,22H,6,9-11H2,1-2H3
InChIKeyLLYHVAKXQNVJKU-UHFFFAOYSA-N
XLogP1.70
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)oxamide
CID 59771051
methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 58900456
9-[(dimethylamino-methyl-methylidene-λ5-phosphanyl)-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913907
methyl 3-hydroxy-4-oxo-7-phenyl-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylate
CID 58101083
N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771044
N-[(3-bromo-4-fluorophenyl)methyl]-9-[(dimethylamino-methylidene-oxo-λ6-sulfanyl)-methylamino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913899
methyl 3-methyl-4-oxo-9-(propan-2-ylamino)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 59771034
N-benzyl-1-cyclohexyl-N-methylpiperidin-4-amine;oxalic acid
CID 17369346
methyl 6-hydroxy-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-7-carboxylate
CID 148763113
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 39965209
methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate;methyl 5-methoxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentyl]-6-oxo-1H-pyrimidine-4-carboxylate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 159272890

Frequently Asked Questions

What is the IUPAC name of methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate (CID 54709851) is methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)Cc1ccccc1.
What is the InChIKey of methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is LLYHVAKXQNVJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20(11-12-7-4-3-5-8-12)13-9-6-10-21-16(13)19-14(18(24)25-2)15(22)17(21)23/h3-5,7-8,13,22H,6,9-11H2,1-2H3.
What are the key properties of methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 54709851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).