N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide

C15H18N4OS — CID 63695851

IUPACN-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide
SMILESCc1cc(N)ccc1NC(=O)CCCSc1ccncn1
InChIInChI=1S/C15H18N4OS/c1-11-9-12(16)4-5-13(11)19-14(20)3-2-8-21-15-6-7-17-10-18-15/h4-7,9-10H,2-3,8,16H2,1H3,(H,19,20)
InChIKeyHJXGCGNDBADNKE-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.88
Rot. Bonds6

About N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide

N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide (PubChem CID 63695851) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide
PubChem CID63695851
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide
SMILESCc1cc(N)ccc1NC(=O)CCCSc1ccncn1
InChIInChI=1S/C15H18N4OS/c1-11-9-12(16)4-5-13(11)19-14(20)3-2-8-21-15-6-7-17-10-18-15/h4-7,9-10H,2-3,8,16H2,1H3,(H,19,20)
InChIKeyHJXGCGNDBADNKE-UHFFFAOYSA-N
XLogP2.88
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.88
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-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63697630
N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide
CID 28533558
N-(4-amino-2-methylphenyl)-4-propan-2-ylsulfanylbutanamide
CID 60884711
N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
CID 107779795
N-(4-amino-2-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034745
N-(4-amino-2-methylphenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 62255596
N-(4-amino-2-methylphenyl)-4-(dipropylamino)butanamide
CID 16779092
N-(4-amino-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 28995316
N-(4-amino-2-methylphenyl)propanamide
CID 839309
N-(2,4-dimethylphenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23833046
N-(4-amino-2-methylphenyl)-4-(2-propan-2-ylimidazol-1-yl)butanamide
CID 43825670
N-(4-amino-2-methylphenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide
CID 107770540

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide?
The IUPAC name of N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide (CID 63695851) is N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide.
What is the SMILES notation for N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide?
The canonical SMILES for N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide is Cc1cc(N)ccc1NC(=O)CCCSc1ccncn1.
What is the InChIKey of N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide?
The InChIKey is HJXGCGNDBADNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11-9-12(16)4-5-13(11)19-14(20)3-2-8-21-15-6-7-17-10-18-15/h4-7,9-10H,2-3,8,16H2,1H3,(H,19,20).
What are the key properties of N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide?
N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide has a molecular weight of 302.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide is sourced from PubChem (CID 63695851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).