sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid

C14H16N2NaO7P2+ — CID 56596718

IUPACsodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid
SMILESCn1c(CC=C(P(=O)(O)O)P(=O)(O)O)nc(-c2ccccc2)cc1=O.[Na+]
InChIInChI=1S/C14H16N2O7P2.Na/c1-16-12(7-8-14(24(18,19)20)25(21,22)23)15-11(9-13(16)17)10-5-3-2-4-6-10;/h2-6,8-9H,7H2,1H3,(H2,18,19,20)(H2,21,22,23);/q;+1
InChIKeyXPMZPEZEZRASOW-UHFFFAOYSA-N
MW409.23 g/mol
LogP-1.81
Rot. Bonds5

About sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid

sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid (PubChem CID 56596718) has the molecular formula C14H16N2NaO7P2+ and a molecular weight of 409.23 g/mol. Its IUPAC name is sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid.

Molecular Properties

Compound Namesodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid
PubChem CID56596718
Molecular FormulaC14H16N2NaO7P2+
Molecular Weight409.23 g/mol
Exact Mass409.03
IUPAC Namesodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid
SMILESCn1c(CC=C(P(=O)(O)O)P(=O)(O)O)nc(-c2ccccc2)cc1=O.[Na+]
InChIInChI=1S/C14H16N2O7P2.Na/c1-16-12(7-8-14(24(18,19)20)25(21,22)23)15-11(9-13(16)17)10-5-3-2-4-6-10;/h2-6,8-9H,7H2,1H3,(H2,18,19,20)(H2,21,22,23);/q;+1
InChIKeyXPMZPEZEZRASOW-UHFFFAOYSA-N
XLogP-1.81
TPSA149.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-phenyl-2-phenylsulfanylpyrimidin-4-one
CID 162675252
3-methyl-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
CID 7748818
3-methyl-2-morpholin-4-yl-6-phenylpyrimidin-4-one
CID 155812528
3-methyl-6-phenyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidin-4-one
CID 118733209
1-(2-methoxyethyl)-7-phenyl-2,3-dihydroimidazo[1,2-a]pyrimidin-5-one
CID 53193205
N-(4-oxo-2-phenylpyrido[1,2-a]pyrimidin-6-yl)acetamide
CID 14686968
1-benzyl-7-phenyl-2,3-dihydroimidazo[1,2-a]pyrimidin-5-one
CID 11460869
N-(4,6-diphenylpyrimidin-2-yl)propanamide
CID 11278089
2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
CID 18717793
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]propanoate
CID 142176089
3-[4-[2-(1-ethyl-6-oxo-4-phenylpyrimidin-2-yl)ethoxy]phenyl]propanoic acid
CID 91417154
2,3,6-triphenylpyrimidin-4-one
CID 13280772

Frequently Asked Questions

What is the IUPAC name of sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid?
The IUPAC name of sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid (CID 56596718) is sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid.
What is the SMILES notation for sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid?
The canonical SMILES for sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid is Cn1c(CC=C(P(=O)(O)O)P(=O)(O)O)nc(-c2ccccc2)cc1=O.[Na+].
What is the InChIKey of sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid?
The InChIKey is XPMZPEZEZRASOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O7P2.Na/c1-16-12(7-8-14(24(18,19)20)25(21,22)23)15-11(9-13(16)17)10-5-3-2-4-6-10;/h2-6,8-9H,7H2,1H3,(H2,18,19,20)(H2,21,22,23);/q;+1.
What are the key properties of sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid?
sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid has a molecular weight of 409.23 g/mol, XLogP of -1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-(1-methyl-6-oxo-4-phenylpyrimidin-2-yl)-1-phosphonoprop-1-enyl]phosphonic acid is sourced from PubChem (CID 56596718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).