2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide

C13H18N6O2S2 — CID 135414606

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCc1nnc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)s1
InChIInChI=1S/C13H18N6O2S2/c1-3-4-5-10-18-19-13(23-10)17-11(21)7(2)22-12-15-8(14)6-9(20)16-12/h6-7H,3-5H2,1-2H3,(H,17,19,21)(H3,14,15,16,20)
InChIKeyBOKHTMWGRNIIOY-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.67
Rot. Bonds7

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 135414606) has the molecular formula C13H18N6O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID135414606
Molecular FormulaC13H18N6O2S2
Molecular Weight354.46 g/mol
Exact Mass354.09
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCc1nnc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)s1
InChIInChI=1S/C13H18N6O2S2/c1-3-4-5-10-18-19-13(23-10)17-11(21)7(2)22-12-15-8(14)6-9(20)16-12/h6-7H,3-5H2,1-2H3,(H,17,19,21)(H3,14,15,16,20)
InChIKeyBOKHTMWGRNIIOY-UHFFFAOYSA-N
XLogP1.67
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135414576
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 135511540
(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763798
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135424164
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide
CID 135617426
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 23998249
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 40829981
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669
methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate
CID 136808407
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 135599225

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide (CID 135414606) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide is CCCCc1nnc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)s1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is BOKHTMWGRNIIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S2/c1-3-4-5-10-18-19-13(23-10)17-11(21)7(2)22-12-15-8(14)6-9(20)16-12/h6-7H,3-5H2,1-2H3,(H,17,19,21)(H3,14,15,16,20).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 354.46 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 135414606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).