4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide

C21H22N4O8 — CID 158424588

IUPAC4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cnc2c(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cccn2c1=O
InChIInChI=1S/C21H22N4O8/c26-10-14-15(27)16(28)17(29)21(33-14)32-13-4-2-6-25-18(13)23-9-12(20(25)31)19(30)24-8-11-3-1-5-22-7-11/h1-7,9,14-17,21,26-29H,8,10H2,(H,24,30)/t14?,15-,16?,17?,21-/m1/s1
InChIKeyHAWYTPVFFWGTIG-XOPAFZBNSA-N
MW458.43 g/mol
LogP-1.80
Rot. Bonds6

About 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide

4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 158424588) has the molecular formula C21H22N4O8 and a molecular weight of 458.43 g/mol. Its IUPAC name is 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID158424588
Molecular FormulaC21H22N4O8
Molecular Weight458.43 g/mol
Exact Mass458.14
IUPAC Name4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cnc2c(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cccn2c1=O
InChIInChI=1S/C21H22N4O8/c26-10-14-15(27)16(28)17(29)21(33-14)32-13-4-2-6-25-18(13)23-9-12(20(25)31)19(30)24-8-11-3-1-5-22-7-11/h1-7,9,14-17,21,26-29H,8,10H2,(H,24,30)/t14?,15-,16?,17?,21-/m1/s1
InChIKeyHAWYTPVFFWGTIG-XOPAFZBNSA-N
XLogP-1.80
TPSA175.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

9-methyl-4-oxo-N-(pyridin-3-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
CID 53013788
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(pyridin-3-ylmethoxy)oxane-3,4,5-triol
CID 101108069
2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 59056011
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 10203155
3-tert-butyl-5-oxo-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126470400
2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4,5-triol
CID 73084137
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 121384946
4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 110852055
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-pyridin-3-ylacetamide
CID 91782592
2-[(4-fluorophenyl)methoxy]-N-(pyridin-3-ylmethyl)benzamide
CID 8851794

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide (CID 158424588) is 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide is O=C(NCc1cccnc1)c1cnc2c(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cccn2c1=O.
What is the InChIKey of 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is HAWYTPVFFWGTIG-XOPAFZBNSA-N. The full InChI is InChI=1S/C21H22N4O8/c26-10-14-15(27)16(28)17(29)21(33-14)32-13-4-2-6-25-18(13)23-9-12(20(25)31)19(30)24-8-11-3-1-5-22-7-11/h1-7,9,14-17,21,26-29H,8,10H2,(H,24,30)/t14?,15-,16?,17?,21-/m1/s1.
What are the key properties of 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide?
4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 458.43 g/mol, XLogP of -1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(pyridin-3-ylmethyl)-9-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158424588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).