4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one

C24H17Cl3N4OS — CID 5005059

IUPAC4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N4OS/c25-15-5-1-13(2-6-15)20-19-21(30-24(33)28-20)29-22(14-3-7-16(26)8-4-14)31(23(19)32)18-11-9-17(27)10-12-18/h1-12,20,22,29H,(H2,28,30,33)
InChIKeyDDYQKZUSGWNVSC-UHFFFAOYSA-N
MW515.85 g/mol
LogP5.71
Rot. Bonds3

About 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one

4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 5005059) has the molecular formula C24H17Cl3N4OS and a molecular weight of 515.85 g/mol. Its IUPAC name is 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID5005059
Molecular FormulaC24H17Cl3N4OS
Molecular Weight515.85 g/mol
Exact Mass514.02
IUPAC Name4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N4OS/c25-15-5-1-13(2-6-15)20-19-21(30-24(33)28-20)29-22(14-3-7-16(26)8-4-14)31(23(19)32)18-11-9-17(27)10-12-18/h1-12,20,22,29H,(H2,28,30,33)
InChIKeyDDYQKZUSGWNVSC-UHFFFAOYSA-N
XLogP5.71
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.85
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 1477795
2-(4-chlorophenyl)-3-(4-propylphenyl)-1,2-dihydroquinazolin-4-one
CID 176687571
(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 25408198
(2R)-2-(4-chlorophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
CID 1035984
1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
CID 50878255
2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate
CID 9007176
3-(4-chlorophenyl)-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 2888645
(5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 7131673
5-(4-fluoro-3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 82997208
(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387699
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
(2S)-2,3-bis(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 805625

Frequently Asked Questions

What is the IUPAC name of 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one (CID 5005059) is 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one is O=C1C2=C(NC(=S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is DDYQKZUSGWNVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4OS/c25-15-5-1-13(2-6-15)20-19-21(30-24(33)28-20)29-22(14-3-7-16(26)8-4-14)31(23(19)32)18-11-9-17(27)10-12-18/h1-12,20,22,29H,(H2,28,30,33).
What are the key properties of 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one?
4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 515.85 g/mol, XLogP of 5.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 5005059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).