1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C20H21N5OS — CID 17087961

IUPAC1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1cccc(-n2c3c(c(=O)[nH]c2=S)CN(Cc2cccnc2)CN3)c1C
InChIInChI=1S/C20H21N5OS/c1-13-5-3-7-17(14(13)2)25-18-16(19(26)23-20(25)27)11-24(12-22-18)10-15-6-4-8-21-9-15/h3-9,22H,10-12H2,1-2H3,(H,23,26,27)
InChIKeyXJEUNYNIPZBHAX-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.29
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 17087961) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID17087961
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1cccc(-n2c3c(c(=O)[nH]c2=S)CN(Cc2cccnc2)CN3)c1C
InChIInChI=1S/C20H21N5OS/c1-13-5-3-7-17(14(13)2)25-18-16(19(26)23-20(25)27)11-24(12-22-18)10-15-6-4-8-21-9-15/h3-9,22H,10-12H2,1-2H3,(H,23,26,27)
InChIKeyXJEUNYNIPZBHAX-UHFFFAOYSA-N
XLogP3.29
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 17087961) is 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is Cc1cccc(-n2c3c(c(=O)[nH]c2=S)CN(Cc2cccnc2)CN3)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is XJEUNYNIPZBHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13-5-3-7-17(14(13)2)25-18-16(19(26)23-20(25)27)11-24(12-22-18)10-15-6-4-8-21-9-15/h3-9,22H,10-12H2,1-2H3,(H,23,26,27).
What are the key properties of 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 379.49 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 17087961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).