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

C21H22N4OS — CID 28913833

IUPAC1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=S)CN([C@@H](C)c2ccccc2)CN3)cc1
InChIInChI=1S/C21H22N4OS/c1-14-8-10-17(11-9-14)25-19-18(20(26)23-21(25)27)12-24(13-22-19)15(2)16-6-4-3-5-7-16/h3-11,15,22H,12-13H2,1-2H3,(H,23,26,27)/t15-/m0/s1
InChIKeyIDWXDDSLJWNWAT-HNNXBMFYSA-N
MW378.50 g/mol
LogP4.15
Rot. Bonds3

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

1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 28913833) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID28913833
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=S)CN([C@@H](C)c2ccccc2)CN3)cc1
InChIInChI=1S/C21H22N4OS/c1-14-8-10-17(11-9-14)25-19-18(20(26)23-21(25)27)12-24(13-22-19)15(2)16-6-4-3-5-7-16/h3-11,15,22H,12-13H2,1-2H3,(H,23,26,27)/t15-/m0/s1
InChIKeyIDWXDDSLJWNWAT-HNNXBMFYSA-N
XLogP4.15
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.15
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-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 28913833) is 1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is Cc1ccc(-n2c3c(c(=O)[nH]c2=S)CN([C@@H](C)c2ccccc2)CN3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is IDWXDDSLJWNWAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-8-10-17(11-9-14)25-19-18(20(26)23-21(25)27)12-24(13-22-19)15(2)16-6-4-3-5-7-16/h3-11,15,22H,12-13H2,1-2H3,(H,23,26,27)/t15-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 378.50 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-[(1S)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 28913833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).