1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C20H19FN4OS — CID 7692772

IUPAC1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESC[C@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(F)cc2)C1
InChIInChI=1S/C20H19FN4OS/c1-13(14-5-3-2-4-6-14)24-11-17-18(22-12-24)25(20(27)23-19(17)26)16-9-7-15(21)8-10-16/h2-10,13,22H,11-12H2,1H3,(H,23,26,27)/t13-/m1/s1
InChIKeyQXPGAPYCMYPNOO-CYBMUJFWSA-N
MW382.46 g/mol
LogP3.98
Rot. Bonds3

About 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 7692772) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID7692772
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESC[C@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(F)cc2)C1
InChIInChI=1S/C20H19FN4OS/c1-13(14-5-3-2-4-6-14)24-11-17-18(22-12-24)25(20(27)23-19(17)26)16-9-7-15(21)8-10-16/h2-10,13,22H,11-12H2,1H3,(H,23,26,27)/t13-/m1/s1
InChIKeyQXPGAPYCMYPNOO-CYBMUJFWSA-N
XLogP3.98
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 7692772) is 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is C[C@H](c1ccccc1)N1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is QXPGAPYCMYPNOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-13(14-5-3-2-4-6-14)24-11-17-18(22-12-24)25(20(27)23-19(17)26)16-9-7-15(21)8-10-16/h2-10,13,22H,11-12H2,1H3,(H,23,26,27)/t13-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 382.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 7692772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).