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

C21H19N5O2S — CID 7162093

IUPAC1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-c1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H19N5O2S/c1-13-7-4-5-9-15(13)17-23-18-16(20(27)26(3)21(28)25(18)2)19(24-17)29-12-14-8-6-10-22-11-14/h4-11H,12H2,1-3H3
InChIKeyPKJDPVAAMKTUFX-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.69
Rot. Bonds4

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

1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7162093) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7162093
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-c1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H19N5O2S/c1-13-7-4-5-9-15(13)17-23-18-16(20(27)26(3)21(28)25(18)2)19(24-17)29-12-14-8-6-10-22-11-14/h4-11H,12H2,1-3H3
InChIKeyPKJDPVAAMKTUFX-UHFFFAOYSA-N
XLogP2.69
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.69
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-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7162093) is 1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccccc1-c1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is PKJDPVAAMKTUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-7-4-5-9-15(13)17-23-18-16(20(27)26(3)21(28)25(18)2)19(24-17)29-12-14-8-6-10-22-11-14/h4-11H,12H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 405.48 g/mol, XLogP of 2.69, 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-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7162093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).