6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

C19H17ClFN4OS+ — CID 7304856

IUPAC6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(F)c2)c2c1C[NH+](Cc1ccccc1Cl)CN2
InChIInChI=1S/C19H16ClFN4OS/c20-16-7-2-1-4-12(16)9-24-10-15-17(22-11-24)25(19(27)23-18(15)26)14-6-3-5-13(21)8-14/h1-8,22H,9-11H2,(H,23,26,27)/p+1
InChIKeyBRUVXDLOYPBXIB-UHFFFAOYSA-O
MW403.89 g/mol
LogP2.66
Rot. Bonds3

About 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one (PubChem CID 7304856) has the molecular formula C19H17ClFN4OS+ and a molecular weight of 403.89 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
PubChem CID7304856
Molecular FormulaC19H17ClFN4OS+
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(F)c2)c2c1C[NH+](Cc1ccccc1Cl)CN2
InChIInChI=1S/C19H16ClFN4OS/c20-16-7-2-1-4-12(16)9-24-10-15-17(22-11-24)25(19(27)23-18(15)26)14-6-3-5-13(21)8-14/h1-8,22H,9-11H2,(H,23,26,27)/p+1
InChIKeyBRUVXDLOYPBXIB-UHFFFAOYSA-O
XLogP2.66
TPSA54.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 5297052
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CID 7677213
6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692599
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7646798
1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
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1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7711052
1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7710458
3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 29067670
3-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290109
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one (CID 7304856) is 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one is O=c1[nH]c(=S)n(-c2cccc(F)c2)c2c1C[NH+](Cc1ccccc1Cl)CN2.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The InChIKey is BRUVXDLOYPBXIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16ClFN4OS/c20-16-7-2-1-4-12(16)9-24-10-15-17(22-11-24)25(19(27)23-18(15)26)14-6-3-5-13(21)8-14/h1-8,22H,9-11H2,(H,23,26,27)/p+1.
What are the key properties of 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one has a molecular weight of 403.89 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one is sourced from PubChem (CID 7304856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).