N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine

C15H19N3S — CID 63814636

IUPACN-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccncn2)c(C)c1
InChIInChI=1S/C15H19N3S/c1-3-7-16-10-13-4-5-14(12(2)9-13)19-15-6-8-17-11-18-15/h4-6,8-9,11,16H,3,7,10H2,1-2H3
InChIKeyQYDGIKOJSQYJGY-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.44
Rot. Bonds6

About N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine

N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 63814636) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine
PubChem CID63814636
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC NameN-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccncn2)c(C)c1
InChIInChI=1S/C15H19N3S/c1-3-7-16-10-13-4-5-14(12(2)9-13)19-15-6-8-17-11-18-15/h4-6,8-9,11,16H,3,7,10H2,1-2H3
InChIKeyQYDGIKOJSQYJGY-UHFFFAOYSA-N
XLogP3.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 55240024
N-[(3,5-difluoro-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 63814637
N-[(5-methyl-2-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine
CID 114055422
2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine
CID 80651407
2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
CID 114231418
2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63814940
N-ethyl-N,2-dimethyl-4-(propylaminomethyl)aniline
CID 62119969
N-[(5-fluoro-2-pyridin-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 55240383
N-[[6-(2,5-dichlorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80640608
(5-methyl-2-pyrimidin-4-ylsulfanylphenyl)methanamine
CID 107931477
N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80650829
N-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79737937

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine (CID 63814636) is N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine is CCCNCc1ccc(Sc2ccncn2)c(C)c1.
What is the InChIKey of N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is QYDGIKOJSQYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-3-7-16-10-13-4-5-14(12(2)9-13)19-15-6-8-17-11-18-15/h4-6,8-9,11,16H,3,7,10H2,1-2H3.
What are the key properties of N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine?
N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 273.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 63814636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).