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

C20H29N5O3S — CID 2524440

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C20H29N5O3S/c1-13(2)11-25-17-16(19(27)23(4)20(25)28)18(22-14(3)21-17)29-12-15(26)24-9-7-5-6-8-10-24/h13H,5-12H2,1-4H3
InChIKeyKVJXNQSRVLLCMU-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.95
Rot. Bonds5

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

5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 2524440) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID2524440
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C20H29N5O3S/c1-13(2)11-25-17-16(19(27)23(4)20(25)28)18(22-14(3)21-17)29-12-15(26)24-9-7-5-6-8-10-24/h13H,5-12H2,1-4H3
InChIKeyKVJXNQSRVLLCMU-UHFFFAOYSA-N
XLogP1.95
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 2524440) is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KVJXNQSRVLLCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-13(2)11-25-17-16(19(27)23(4)20(25)28)18(22-14(3)21-17)29-12-15(26)24-9-7-5-6-8-10-24/h13H,5-12H2,1-4H3.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 419.55 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2524440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).