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

C12H19N5O2S — CID 135849908

IUPAC4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCN(C(=O)CSc2nc(N)c(N)c(=O)[nH]2)CC1
InChIInChI=1S/C12H19N5O2S/c1-7-2-4-17(5-3-7)8(18)6-20-12-15-10(14)9(13)11(19)16-12/h7H,2-6,13H2,1H3,(H3,14,15,16,19)
InChIKeyRZVHLNVIPSSYBX-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.28
Rot. Bonds3

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

4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135849908) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135849908
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCN(C(=O)CSc2nc(N)c(N)c(=O)[nH]2)CC1
InChIInChI=1S/C12H19N5O2S/c1-7-2-4-17(5-3-7)8(18)6-20-12-15-10(14)9(13)11(19)16-12/h7H,2-6,13H2,1H3,(H3,14,15,16,19)
InChIKeyRZVHLNVIPSSYBX-UHFFFAOYSA-N
XLogP0.28
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135849908) is 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CC1CCN(C(=O)CSc2nc(N)c(N)c(=O)[nH]2)CC1.
What is the InChIKey of 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is RZVHLNVIPSSYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-7-2-4-17(5-3-7)8(18)6-20-12-15-10(14)9(13)11(19)16-12/h7H,2-6,13H2,1H3,(H3,14,15,16,19).
What are the key properties of 4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 297.38 g/mol, XLogP of 0.28, 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-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135849908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).