6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one

C14H25N2O4P — CID 163802590

IUPAC6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one
SMILESC=CCOPOC(CC)CC(C)N1C=C(C)C(O)NC1=O
InChIInChI=1S/C14H25N2O4P/c1-5-7-19-21-20-12(6-2)8-11(4)16-9-10(3)13(17)15-14(16)18/h5,9,11-13,17,21H,1,6-8H2,2-4H3,(H,15,18)
InChIKeyNGHAMMLXEAZBCM-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.52
Rot. Bonds9

About 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one

6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one (PubChem CID 163802590) has the molecular formula C14H25N2O4P and a molecular weight of 316.34 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one
PubChem CID163802590
Molecular FormulaC14H25N2O4P
Molecular Weight316.34 g/mol
Exact Mass316.16
IUPAC Name6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one
SMILESC=CCOPOC(CC)CC(C)N1C=C(C)C(O)NC1=O
InChIInChI=1S/C14H25N2O4P/c1-5-7-19-21-20-12(6-2)8-11(4)16-9-10(3)13(17)15-14(16)18/h5,9,11-13,17,21H,1,6-8H2,2-4H3,(H,15,18)
InChIKeyNGHAMMLXEAZBCM-UHFFFAOYSA-N
XLogP2.52
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
CID 23001978
prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70430704
prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
CID 103114328
ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
CID 175326969
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431260
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13120877
2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate
CID 118176349
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate
CID 79410419
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123415981
3-pent-4-en-2-ylimidazolidine-2,4-dione
CID 103936497
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CID 13132525

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one (CID 163802590) is 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one is C=CCOPOC(CC)CC(C)N1C=C(C)C(O)NC1=O.
What is the InChIKey of 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one?
The InChIKey is NGHAMMLXEAZBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2O4P/c1-5-7-19-21-20-12(6-2)8-11(4)16-9-10(3)13(17)15-14(16)18/h5,9,11-13,17,21H,1,6-8H2,2-4H3,(H,15,18).
What are the key properties of 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one?
6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one has a molecular weight of 316.34 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methyl-3-(4-prop-2-enoxyphosphanyloxyhexan-2-yl)-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 163802590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).