3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C23H25N5O3S — CID 2563094

IUPAC3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)c2c(C)[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C23H25N5O3S/c1-12(2)10-28-20-19(22(30)27(5)23(28)31)21(26-14(4)25-20)32-11-17(29)18-13(3)24-16-9-7-6-8-15(16)18/h6-9,12,24H,10-11H2,1-5H3
InChIKeyPLGWKRDUZWSULM-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.22
Rot. Bonds6

About 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2563094) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2563094
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)c2c(C)[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C23H25N5O3S/c1-12(2)10-28-20-19(22(30)27(5)23(28)31)21(26-14(4)25-20)32-11-17(29)18-13(3)24-16-9-7-6-8-15(16)18/h6-9,12,24H,10-11H2,1-5H3
InChIKeyPLGWKRDUZWSULM-UHFFFAOYSA-N
XLogP3.22
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2563094) is 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCC(=O)c2c(C)[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is PLGWKRDUZWSULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-12(2)10-28-20-19(22(30)27(5)23(28)31)21(26-14(4)25-20)32-11-17(29)18-13(3)24-16-9-7-6-8-15(16)18/h6-9,12,24H,10-11H2,1-5H3.
What are the key properties of 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 451.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2563094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).