4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide

C17H22N4O2S — CID 135527597

IUPAC4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSc2nc(N)cc(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H22N4O2S/c1-10-7-11(2)16(12(3)8-10)20-14(22)5-4-6-24-17-19-13(18)9-15(23)21-17/h7-9H,4-6H2,1-3H3,(H,20,22)(H3,18,19,21,23)
InChIKeyKENNYHWJGIKDDI-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.79
Rot. Bonds6

About 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide

4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 135527597) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID135527597
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSc2nc(N)cc(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H22N4O2S/c1-10-7-11(2)16(12(3)8-10)20-14(22)5-4-6-24-17-19-13(18)9-15(23)21-17/h7-9H,4-6H2,1-3H3,(H,20,22)(H3,18,19,21,23)
InChIKeyKENNYHWJGIKDDI-UHFFFAOYSA-N
XLogP2.79
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135561663
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 135990153
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
CID 135703673
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
CID 135990090
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 860054
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 7866650
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (CID 135527597) is 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCSc2nc(N)cc(=O)[nH]2)c(C)c1.
What is the InChIKey of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is KENNYHWJGIKDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-10-7-11(2)16(12(3)8-10)20-14(22)5-4-6-24-17-19-13(18)9-15(23)21-17/h7-9H,4-6H2,1-3H3,(H,20,22)(H3,18,19,21,23).
What are the key properties of 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 346.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 135527597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).