2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide

C13H20N4O2S — CID 63916084

IUPAC2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide
SMILESCCCNC(CSc1nccc(=O)[nH]1)(C(N)=O)C1CC1
InChIInChI=1S/C13H20N4O2S/c1-2-6-16-13(11(14)19,9-3-4-9)8-20-12-15-7-5-10(18)17-12/h5,7,9,16H,2-4,6,8H2,1H3,(H2,14,19)(H,15,17,18)
InChIKeyQWCJSNCDWPFVRI-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.50
Rot. Bonds8

About 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide

2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide (PubChem CID 63916084) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide.

Molecular Properties

Compound Name2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide
PubChem CID63916084
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide
SMILESCCCNC(CSc1nccc(=O)[nH]1)(C(N)=O)C1CC1
InChIInChI=1S/C13H20N4O2S/c1-2-6-16-13(11(14)19,9-3-4-9)8-20-12-15-7-5-10(18)17-12/h5,7,9,16H,2-4,6,8H2,1H3,(H2,14,19)(H,15,17,18)
InChIKeyQWCJSNCDWPFVRI-UHFFFAOYSA-N
XLogP0.50
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide?
The IUPAC name of 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide (CID 63916084) is 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide.
What is the SMILES notation for 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide?
The canonical SMILES for 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide is CCCNC(CSc1nccc(=O)[nH]1)(C(N)=O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide?
The InChIKey is QWCJSNCDWPFVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-2-6-16-13(11(14)19,9-3-4-9)8-20-12-15-7-5-10(18)17-12/h5,7,9,16H,2-4,6,8H2,1H3,(H2,14,19)(H,15,17,18).
What are the key properties of 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide?
2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide has a molecular weight of 296.40 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide is sourced from PubChem (CID 63916084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).