[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

C17H18N3O6P — CID 123555660

IUPAC[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
SMILESCOc1cccn2c(=O)c(CO)c(Nc3ccc(CP(=O)(O)O)cc3)nc12
InChIInChI=1S/C17H18N3O6P/c1-26-14-3-2-8-20-16(14)19-15(13(9-21)17(20)22)18-12-6-4-11(5-7-12)10-27(23,24)25/h2-8,18,21H,9-10H2,1H3,(H2,23,24,25)
InChIKeyGTNPHLLPVDPMHZ-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.62
Rot. Bonds6

About [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (PubChem CID 123555660) has the molecular formula C17H18N3O6P and a molecular weight of 391.32 g/mol. Its IUPAC name is [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
PubChem CID123555660
Molecular FormulaC17H18N3O6P
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC Name[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
SMILESCOc1cccn2c(=O)c(CO)c(Nc3ccc(CP(=O)(O)O)cc3)nc12
InChIInChI=1S/C17H18N3O6P/c1-26-14-3-2-8-20-16(14)19-15(13(9-21)17(20)22)18-12-6-4-11(5-7-12)10-27(23,24)25/h2-8,18,21H,9-10H2,1H3,(H2,23,24,25)
InChIKeyGTNPHLLPVDPMHZ-UHFFFAOYSA-N
XLogP1.62
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 53329345
3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 71184568
9-fluoro-2-(4-fluoroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 58357506
2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 143923014
2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 91600895
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
9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidine-3-carbonyl fluoride
CID 53328441
ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 67313791
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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (CID 123555660) is [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is COc1cccn2c(=O)c(CO)c(Nc3ccc(CP(=O)(O)O)cc3)nc12.
What is the InChIKey of [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The InChIKey is GTNPHLLPVDPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O6P/c1-26-14-3-2-8-20-16(14)19-15(13(9-21)17(20)22)18-12-6-4-11(5-7-12)10-27(23,24)25/h2-8,18,21H,9-10H2,1H3,(H2,23,24,25).
What are the key properties of [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid has a molecular weight of 391.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 123555660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).