N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide

C16H20N6O2S — CID 136684872

IUPACN-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1c(C#N)cnn1C
InChIInChI=1S/C16H20N6O2S/c1-5-12(15(24)21-14-10(7-17)8-18-22(14)4)25-16-19-11(9(2)3)6-13(23)20-16/h6,8-9,12H,5H2,1-4H3,(H,21,24)(H,19,20,23)
InChIKeyGLCWTOQKEBKNGD-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.01
Rot. Bonds6

About N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide

N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide (PubChem CID 136684872) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
PubChem CID136684872
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC NameN-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1c(C#N)cnn1C
InChIInChI=1S/C16H20N6O2S/c1-5-12(15(24)21-14-10(7-17)8-18-22(14)4)25-16-19-11(9(2)3)6-13(23)20-16/h6,8-9,12H,5H2,1-4H3,(H,21,24)(H,19,20,23)
InChIKeyGLCWTOQKEBKNGD-UHFFFAOYSA-N
XLogP2.01
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684758
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 136684847
N-(2-fluorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684882
ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate
CID 136685012
(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135557037
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029
N-(4-cyano-1-methylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309878
2-amino-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
CID 110470006
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
CID 135765833
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
CID 135715589
1-tert-butyl-3-(4-cyano-1-methylpyrazol-5-yl)urea
CID 79504321
N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013787

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide (CID 136684872) is N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide is CCC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1c(C#N)cnn1C.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The InChIKey is GLCWTOQKEBKNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-5-12(15(24)21-14-10(7-17)8-18-22(14)4)25-16-19-11(9(2)3)6-13(23)20-16/h6,8-9,12H,5H2,1-4H3,(H,21,24)(H,19,20,23).
What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide has a molecular weight of 360.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136684872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).