1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C13H11F2N4OP — CID 143303105

IUPAC1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESCc1nc(P)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C13H11F2N4OP/c1-6-17-11-7(12(21)18-6)5-16-13(20)19(11)10-8(14)3-2-4-9(10)15/h2-4H,5,21H2,1H3,(H,16,20)
InChIKeyBGHTUIVDJRWJOI-UHFFFAOYSA-N
MW308.23 g/mol
LogP1.92
Rot. Bonds1

About 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one

1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 143303105) has the molecular formula C13H11F2N4OP and a molecular weight of 308.23 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
PubChem CID143303105
Molecular FormulaC13H11F2N4OP
Molecular Weight308.23 g/mol
Exact Mass308.06
IUPAC Name1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESCc1nc(P)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C13H11F2N4OP/c1-6-17-11-7(12(21)18-6)5-16-13(20)19(11)10-8(14)3-2-4-9(10)15/h2-4H,5,21H2,1H3,(H,16,20)
InChIKeyBGHTUIVDJRWJOI-UHFFFAOYSA-N
XLogP1.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenylurea
CID 44409911
1-(2,4-Difluorophenyl)-3-(2-{[4-methyl-6-(piperidin-1-yl)pyrimidin-2-yl]amino}ethyl)urea
CID 45502843
5-Chloro-1-(2,6-difluorophenyl)-7-(methylthio)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
CID 57530500
4-[4-(ethylamino)-6-methylpyrimidin-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 18566548
1-(2,4-Difluorophenyl)-3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]urea
CID 23609671
1-(3,5-Difluorophenyl)-3-(2-((6-(dimethylamino)-2-methylpyrimidin-4-yl)amino)ethyl)urea
CID 45502768
N-(4-Fluorophenyl)-4-[2-methyl-6-(piperidin-1-YL)pyrimidin-4-YL]piperazine-1-carboxamide
CID 46268146
N-(3-Fluorophenyl)-4-[2-methyl-6-(pyrrolidin-1-YL)pyrimidin-4-YL]piperazine-1-carboxamide
CID 50747908
N-(3-fluorophenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 50747917
4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 50747941
4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 50747976
N-(4-Fluorophenyl)-4-[2-methyl-6-(pyrrolidin-1-YL)pyrimidin-4-YL]piperazine-1-carboxamide
CID 50748134

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 143303105) is 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one is Cc1nc(P)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BGHTUIVDJRWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N4OP/c1-6-17-11-7(12(21)18-6)5-16-13(20)19(11)10-8(14)3-2-4-9(10)15/h2-4H,5,21H2,1H3,(H,16,20).
What are the key properties of 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 308.23 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-7-methyl-5-phosphanyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 143303105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).