2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine

C15H21N5S — CID 63814936

IUPAC2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCCCNCc1ccc(Sc2nc(N)cc(N)n2)cc1C
InChIInChI=1S/C15H21N5S/c1-3-6-18-9-11-4-5-12(7-10(11)2)21-15-19-13(16)8-14(17)20-15/h4-5,7-8,18H,3,6,9H2,1-2H3,(H4,16,17,19,20)
InChIKeyARFKDTYTBQDSCF-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.60
Rot. Bonds6

About 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine

2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 63814936) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID63814936
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCCCNCc1ccc(Sc2nc(N)cc(N)n2)cc1C
InChIInChI=1S/C15H21N5S/c1-3-6-18-9-11-4-5-12(7-10(11)2)21-15-19-13(16)8-14(17)20-15/h4-5,7-8,18H,3,6,9H2,1-2H3,(H4,16,17,19,20)
InChIKeyARFKDTYTBQDSCF-UHFFFAOYSA-N
XLogP2.60
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine
CID 63805372
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylphenyl]-N-methylmethanamine
CID 63807375
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
CID 114231434
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
CID 63805118
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
N-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylphenyl]methyl]-2-methylpropan-1-amine
CID 106926774
N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
[2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methanol
CID 65041393
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine
CID 63814904
N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639402
N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 63814939
4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 137005050

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine (CID 63814936) is 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine is CCCNCc1ccc(Sc2nc(N)cc(N)n2)cc1C.
What is the InChIKey of 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is ARFKDTYTBQDSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-3-6-18-9-11-4-5-12(7-10(11)2)21-15-19-13(16)8-14(17)20-15/h4-5,7-8,18H,3,6,9H2,1-2H3,(H4,16,17,19,20).
What are the key properties of 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine?
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 303.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 63814936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).