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

C17H18N4O3S — CID 7199561

IUPAC5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(-c2nc(SCCO)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C17H18N4O3S/c1-10-4-6-11(7-5-10)13-18-14-12(15(19-13)25-9-8-22)16(23)21(3)17(24)20(14)2/h4-7,22H,8-9H2,1-3H3
InChIKeyMCJBSSTYOJCRLC-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.09
Rot. Bonds4

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

5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7199561) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7199561
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(-c2nc(SCCO)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C17H18N4O3S/c1-10-4-6-11(7-5-10)13-18-14-12(15(19-13)25-9-8-22)16(23)21(3)17(24)20(14)2/h4-7,22H,8-9H2,1-3H3
InChIKeyMCJBSSTYOJCRLC-UHFFFAOYSA-N
XLogP1.09
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7199561) is 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccc(-c2nc(SCCO)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MCJBSSTYOJCRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-4-6-11(7-5-10)13-18-14-12(15(19-13)25-9-8-22)16(23)21(3)17(24)20(14)2/h4-7,22H,8-9H2,1-3H3.
What are the key properties of 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 358.42 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7199561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).