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

C19H27N5O3S — CID 7158933

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H27N5O3S/c1-12(2)15-20-16-14(18(26)23(4)19(27)22(16)3)17(21-15)28-11-13(25)24-9-7-5-6-8-10-24/h12H,5-11H2,1-4H3
InChIKeyBBXLBOPHWRWGGR-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.65
Rot. Bonds4

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

5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7158933) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7158933
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H27N5O3S/c1-12(2)15-20-16-14(18(26)23(4)19(27)22(16)3)17(21-15)28-11-13(25)24-9-7-5-6-8-10-24/h12H,5-11H2,1-4H3
InChIKeyBBXLBOPHWRWGGR-UHFFFAOYSA-N
XLogP1.65
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.65
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-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7158933) is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)c1nc(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-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is BBXLBOPHWRWGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-12(2)15-20-16-14(18(26)23(4)19(27)22(16)3)17(21-15)28-11-13(25)24-9-7-5-6-8-10-24/h12H,5-11H2,1-4H3.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 405.52 g/mol, XLogP of 1.65, 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-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7158933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).