6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

C16H14ClN5OS — CID 135631876

IUPAC6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCC2)nc2ncn(-c3ccc(Cl)cc3)c(=S)c12
InChIInChI=1S/C16H14ClN5OS/c17-10-3-5-11(6-4-10)22-9-18-13-12(15(22)24)14(23)20-16(19-13)21-7-1-2-8-21/h3-6,9H,1-2,7-8H2,(H,19,20,23)
InChIKeyGFMOGTIYSWEVNE-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.09
Rot. Bonds2

About 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 135631876) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID135631876
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC Name6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCC2)nc2ncn(-c3ccc(Cl)cc3)c(=S)c12
InChIInChI=1S/C16H14ClN5OS/c17-10-3-5-11(6-4-10)22-9-18-13-12(15(22)24)14(23)20-16(19-13)21-7-1-2-8-21/h3-6,9H,1-2,7-8H2,(H,19,20,23)
InChIKeyGFMOGTIYSWEVNE-UHFFFAOYSA-N
XLogP3.09
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994221
2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994190
2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136875138
5-(2-chlorophenyl)-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135630025
6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136875142
2-piperidin-1-yl-3H-pteridin-4-one
CID 137198974
5-[(E)-2-(3-chlorophenyl)ethenyl]-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135994722
6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
CID 135932587
5-phenyl-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135873029
7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
CID 137254763
5-(4-bromophenyl)-2-pyrrolidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135646531
5-(4-phenylphenyl)-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135659156

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 135631876) is 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is O=c1[nH]c(N2CCCC2)nc2ncn(-c3ccc(Cl)cc3)c(=S)c12.
What is the InChIKey of 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is GFMOGTIYSWEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c17-10-3-5-11(6-4-10)22-9-18-13-12(15(22)24)14(23)20-16(19-13)21-7-1-2-8-21/h3-6,9H,1-2,7-8H2,(H,19,20,23).
What are the key properties of 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 359.84 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 135631876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).