1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C17H19N5O2S — CID 5310031

IUPAC1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C17H19N5O2S/c1-10(2)13-19-14-12(16(23)22(4)17(24)21(14)3)15(20-13)25-9-11-7-5-6-8-18-11/h5-8,10H,9H2,1-4H3
InChIKeyLJWJRVBIXRGIDN-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.84
Rot. Bonds4

About 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310031) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310031
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C17H19N5O2S/c1-10(2)13-19-14-12(16(23)22(4)17(24)21(14)3)15(20-13)25-9-11-7-5-6-8-18-11/h5-8,10H,9H2,1-4H3
InChIKeyLJWJRVBIXRGIDN-UHFFFAOYSA-N
XLogP1.84
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310031) is 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is LJWJRVBIXRGIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-10(2)13-19-14-12(16(23)22(4)17(24)21(14)3)15(20-13)25-9-11-7-5-6-8-18-11/h5-8,10H,9H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 357.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).