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

C21H24F3N3O6 — CID 173049481

IUPACmethyl 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
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)[C@H](C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O4.C2HF3O2/c1-12(13-8-5-4-6-9-13)21(2)14-10-7-11-22-17(14)20-15(19(25)26-3)16(23)18(22)24;3-2(4,5)1(6)7/h4-6,8-9,12,14,23H,7,10-11H2,1-3H3;(H,6,7)/t12-,14?;/m1./s1
InChIKeyTWJGKTRTUCNCDE-UYUUDJTFSA-N
MW471.43 g/mol
LogP2.90
Rot. Bonds4

About 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

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 (PubChem CID 173049481) has the molecular formula C21H24F3N3O6 and a molecular weight of 471.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID173049481
Molecular FormulaC21H24F3N3O6
Molecular Weight471.43 g/mol
Exact Mass471.16
IUPAC Namemethyl 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
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)[C@H](C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O4.C2HF3O2/c1-12(13-8-5-4-6-9-13)21(2)14-10-7-11-22-17(14)20-15(19(25)26-3)16(23)18(22)24;3-2(4,5)1(6)7/h4-6,8-9,12,14,23H,7,10-11H2,1-3H3;(H,6,7)/t12-,14?;/m1./s1
InChIKeyTWJGKTRTUCNCDE-UYUUDJTFSA-N
XLogP2.90
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
9-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682231
9-[acetyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682238
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyl-oxamide
CID 54709859
Dihydroxypyrimidine carboxamide, 3
CID 135446231
2-(1-acetyl-4-methyl-piperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677497
2-(4-ethylmorpholin-3-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677506
2-(4-acetylmorpholin-3-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1nc2n(c(=O)c1O)CCCC2N(C)[C@H](C)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is TWJGKTRTUCNCDE-UYUUDJTFSA-N. The full InChI is InChI=1S/C19H23N3O4.C2HF3O2/c1-12(13-8-5-4-6-9-13)21(2)14-10-7-11-22-17(14)20-15(19(25)26-3)16(23)18(22)24;3-2(4,5)1(6)7/h4-6,8-9,12,14,23H,7,10-11H2,1-3H3;(H,6,7)/t12-,14?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 471.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173049481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).