7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C19H27N5O3S — CID 7475837

IUPAC7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H27N5O3S/c1-4-5-9-13-20-16-15(18(26)23(3)19(27)22(16)2)17(21-13)28-12-14(25)24-10-7-6-8-11-24/h4-12H2,1-3H3
InChIKeyIIKFLSYBEFZEMR-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.47
Rot. Bonds6

About 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7475837) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7475837
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H27N5O3S/c1-4-5-9-13-20-16-15(18(26)23(3)19(27)22(16)2)17(21-13)28-12-14(25)24-10-7-6-8-11-24/h4-12H2,1-3H3
InChIKeyIIKFLSYBEFZEMR-UHFFFAOYSA-N
XLogP1.47
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7475837) is 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IIKFLSYBEFZEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-4-5-9-13-20-16-15(18(26)23(3)19(27)22(16)2)17(21-13)28-12-14(25)24-10-7-6-8-11-24/h4-12H2,1-3H3.
What are the key properties of 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 405.52 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7475837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).