1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H16N4O2S — CID 7199538

IUPAC1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESC#CCSc1nc(-c2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H16N4O2S/c1-5-10-25-16-13-15(21(3)18(24)22(4)17(13)23)19-14(20-16)12-9-7-6-8-11(12)2/h1,6-9H,10H2,2-4H3
InChIKeyCVIOLSCJRARFLC-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.73
Rot. Bonds3

About 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7199538) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7199538
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESC#CCSc1nc(-c2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H16N4O2S/c1-5-10-25-16-13-15(21(3)18(24)22(4)17(13)23)19-14(20-16)12-9-7-6-8-11(12)2/h1,6-9H,10H2,2-4H3
InChIKeyCVIOLSCJRARFLC-UHFFFAOYSA-N
XLogP1.73
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7199538) is 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is C#CCSc1nc(-c2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is CVIOLSCJRARFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-5-10-25-16-13-15(21(3)18(24)22(4)17(13)23)19-14(20-16)12-9-7-6-8-11(12)2/h1,6-9H,10H2,2-4H3.
What are the key properties of 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 352.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7199538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).