5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H25N5O3S — CID 7110282

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H25N5O3S/c1-4-12-19-15-14(17(25)22(3)18(26)21(15)2)16(20-12)27-11-13(24)23-9-7-5-6-8-10-23/h4-11H2,1-3H3
InChIKeyIJZHTBZPZQSSAB-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.08
Rot. Bonds4

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

5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110282) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110282
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H25N5O3S/c1-4-12-19-15-14(17(25)22(3)18(26)21(15)2)16(20-12)27-11-13(24)23-9-7-5-6-8-10-23/h4-11H2,1-3H3
InChIKeyIJZHTBZPZQSSAB-UHFFFAOYSA-N
XLogP1.08
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.08
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-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110282) is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is CCc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IJZHTBZPZQSSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-4-12-19-15-14(17(25)22(3)18(26)21(15)2)16(20-12)27-11-13(24)23-9-7-5-6-8-10-23/h4-11H2,1-3H3.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 391.50 g/mol, XLogP of 1.08, 4 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-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).