N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide

C15H18N4OS — CID 28533558

IUPACN-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide
SMILESCc1ccc(N)cc1NC(=O)CCCSc1ncccn1
InChIInChI=1S/C15H18N4OS/c1-11-5-6-12(16)10-13(11)19-14(20)4-2-9-21-15-17-7-3-8-18-15/h3,5-8,10H,2,4,9,16H2,1H3,(H,19,20)
InChIKeyVDNNKDSGZWJCLM-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.88
Rot. Bonds6

About N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide

N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide (PubChem CID 28533558) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide
PubChem CID28533558
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide
SMILESCc1ccc(N)cc1NC(=O)CCCSc1ncccn1
InChIInChI=1S/C15H18N4OS/c1-11-5-6-12(16)10-13(11)19-14(20)4-2-9-21-15-17-7-3-8-18-15/h3,5-8,10H,2,4,9,16H2,1H3,(H,19,20)
InChIKeyVDNNKDSGZWJCLM-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-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
CID 107779795
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
N-(5-amino-2-methylphenyl)-4-(2-oxopyrimidin-1-yl)butanamide
CID 16788281
7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266
N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63695851
N-(5-amino-2-methylphenyl)-4-(2-methylphenoxy)butanamide
CID 16793907
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide
CID 66114935
N'-(5-amino-2-methylphenyl)-N-propylpentanediamide
CID 120568724
4-pyrimidin-2-ylsulfanylbutanehydrazide
CID 63581554
N-(5-amino-2-methylphenyl)-4-ethoxybutanamide
CID 16793832
N-(5-amino-2-methylphenyl)-4-(dipropylamino)butanamide
CID 16778780

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide (CID 28533558) is N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide is Cc1ccc(N)cc1NC(=O)CCCSc1ncccn1.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide?
The InChIKey is VDNNKDSGZWJCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11-5-6-12(16)10-13(11)19-14(20)4-2-9-21-15-17-7-3-8-18-15/h3,5-8,10H,2,4,9,16H2,1H3,(H,19,20).
What are the key properties of N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide?
N-(5-amino-2-methylphenyl)-4-pyrimidin-2-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-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide is sourced from PubChem (CID 28533558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).