4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C20H19FN5OPS — CID 163856807

IUPAC4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2cc(N)ccc2C)c2c(n1)N(c1c(F)cccc1P)C(=O)NC2
InChIInChI=1S/C20H19FN5OPS/c1-10-6-7-11(22)8-12(10)16-13-9-23-20(27)26(18(13)25-19(24-16)29-2)17-14(21)4-3-5-15(17)28/h3-8H,9,22,28H2,1-2H3,(H,23,27)
InChIKeyOYZQXOGDQCYGHF-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.76
Rot. Bonds3

About 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 163856807) has the molecular formula C20H19FN5OPS and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID163856807
Molecular FormulaC20H19FN5OPS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2cc(N)ccc2C)c2c(n1)N(c1c(F)cccc1P)C(=O)NC2
InChIInChI=1S/C20H19FN5OPS/c1-10-6-7-11(22)8-12(10)16-13-9-23-20(27)26(18(13)25-19(24-16)29-2)17-14(21)4-3-5-15(17)28/h3-8H,9,22,28H2,1-2H3,(H,23,27)
InChIKeyOYZQXOGDQCYGHF-UHFFFAOYSA-N
XLogP3.76
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 163856807) is 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2cc(N)ccc2C)c2c(n1)N(c1c(F)cccc1P)C(=O)NC2.
What is the InChIKey of 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is OYZQXOGDQCYGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN5OPS/c1-10-6-7-11(22)8-12(10)16-13-9-23-20(27)26(18(13)25-19(24-16)29-2)17-14(21)4-3-5-15(17)28/h3-8H,9,22,28H2,1-2H3,(H,23,27).
What are the key properties of 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 427.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methylphenyl)-8-(2-fluoro-6-phosphanylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 163856807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).