N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide

C14H16N4OS — CID 63697630

IUPACN-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide
SMILESNc1cccc(NC(=O)CCCSc2ccncn2)c1
InChIInChI=1S/C14H16N4OS/c15-11-3-1-4-12(9-11)18-13(19)5-2-8-20-14-6-7-16-10-17-14/h1,3-4,6-7,9-10H,2,5,8,15H2,(H,18,19)
InChIKeyJYTMKRPWHJPNLI-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.57
Rot. Bonds6

About N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide

N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide (PubChem CID 63697630) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide
PubChem CID63697630
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide
SMILESNc1cccc(NC(=O)CCCSc2ccncn2)c1
InChIInChI=1S/C14H16N4OS/c15-11-3-1-4-12(9-11)18-13(19)5-2-8-20-14-6-7-16-10-17-14/h1,3-4,6-7,9-10H,2,5,8,15H2,(H,18,19)
InChIKeyJYTMKRPWHJPNLI-UHFFFAOYSA-N
XLogP2.57
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63695851
4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
CID 114231287
N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268022
N-(3-aminophenyl)-6-(3-chlorophenyl)sulfanylhexanamide
CID 129189700
N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 62896958
N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide
CID 63698519
N-(4-aminophenyl)-4-pyrazin-2-ylsulfanylbutanamide
CID 63381175
N-(3-aminophenyl)-4-(6-oxopyrimidin-1-yl)butanamide
CID 63767929
N-(3-aminophenyl)-4-butan-2-yloxybutanamide
CID 54943755
4-(3-aminopyrazin-2-yl)sulfanyl-N-(3-methylphenyl)butanamide
CID 106678707
N-(3-aminophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 16793646
N-(3-amino-4-fluorophenyl)-4-pyrazin-2-ylsulfanylbutanamide
CID 63380792

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide?
The IUPAC name of N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide (CID 63697630) is N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide.
What is the SMILES notation for N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide?
The canonical SMILES for N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide is Nc1cccc(NC(=O)CCCSc2ccncn2)c1.
What is the InChIKey of N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide?
The InChIKey is JYTMKRPWHJPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c15-11-3-1-4-12(9-11)18-13(19)5-2-8-20-14-6-7-16-10-17-14/h1,3-4,6-7,9-10H,2,5,8,15H2,(H,18,19).
What are the key properties of N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide?
N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide has a molecular weight of 288.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide is sourced from PubChem (CID 63697630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).