2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one

C21H26N3O6P — CID 53329345

IUPAC2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
SMILESCCOP(=O)(Cc1ccc(Nc2nc3c(OC)cccn3c(=O)c2CO)cc1)OCC
InChIInChI=1S/C21H26N3O6P/c1-4-29-31(27,30-5-2)14-15-8-10-16(11-9-15)22-19-17(13-25)21(26)24-12-6-7-18(28-3)20(24)23-19/h6-12,22,25H,4-5,13-14H2,1-3H3
InChIKeyZFURKUOMLXNALG-UHFFFAOYSA-N
MW447.43 g/mol
LogP3.71
Rot. Bonds10

About 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one

2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 53329345) has the molecular formula C21H26N3O6P and a molecular weight of 447.43 g/mol. Its IUPAC name is 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID53329345
Molecular FormulaC21H26N3O6P
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
SMILESCCOP(=O)(Cc1ccc(Nc2nc3c(OC)cccn3c(=O)c2CO)cc1)OCC
InChIInChI=1S/C21H26N3O6P/c1-4-29-31(27,30-5-2)14-15-8-10-16(11-9-15)22-19-17(13-25)21(26)24-12-6-7-18(28-3)20(24)23-19/h6-12,22,25H,4-5,13-14H2,1-3H3
InChIKeyZFURKUOMLXNALG-UHFFFAOYSA-N
XLogP3.71
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 123555660
3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 71184568
2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 143923014
9-fluoro-2-(4-fluoroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 58357506
2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 123173736
3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 158110219
3-bromo-9-methoxy-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-4-one
CID 53328986
ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 67313791
9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidine-3-carbonyl fluoride
CID 53328441
2-anilino-3-(methoxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 71203112
3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 161294407
[4-[2-diethoxyphosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethoxyphenyl]methanol
CID 10180695

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one (CID 53329345) is 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one is CCOP(=O)(Cc1ccc(Nc2nc3c(OC)cccn3c(=O)c2CO)cc1)OCC.
What is the InChIKey of 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZFURKUOMLXNALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N3O6P/c1-4-29-31(27,30-5-2)14-15-8-10-16(11-9-15)22-19-17(13-25)21(26)24-12-6-7-18(28-3)20(24)23-19/h6-12,22,25H,4-5,13-14H2,1-3H3.
What are the key properties of 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one?
2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 447.43 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 53329345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).