4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C13H21N5O2S — CID 135768902

IUPAC4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCCC(C)N1C(=O)CSc1nc(N)c(N)c(=O)[nH]1
InChIInChI=1S/C13H21N5O2S/c1-7-4-3-5-8(2)18(7)9(19)6-21-13-16-11(15)10(14)12(20)17-13/h7-8H,3-6,14H2,1-2H3,(H3,15,16,17,20)
InChIKeyXLXKEPNXZZUDQK-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.82
Rot. Bonds3

About 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135768902) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135768902
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCCC(C)N1C(=O)CSc1nc(N)c(N)c(=O)[nH]1
InChIInChI=1S/C13H21N5O2S/c1-7-4-3-5-8(2)18(7)9(19)6-21-13-16-11(15)10(14)12(20)17-13/h7-8H,3-6,14H2,1-2H3,(H3,15,16,17,20)
InChIKeyXLXKEPNXZZUDQK-UHFFFAOYSA-N
XLogP0.82
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135768902) is 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CC1CCCC(C)N1C(=O)CSc1nc(N)c(N)c(=O)[nH]1.
What is the InChIKey of 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XLXKEPNXZZUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-7-4-3-5-8(2)18(7)9(19)6-21-13-16-11(15)10(14)12(20)17-13/h7-8H,3-6,14H2,1-2H3,(H3,15,16,17,20).
What are the key properties of 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 311.41 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135768902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).