N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine

C14H17N3OS — CID 71738065

IUPACN-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
SMILESCSCCOc1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C14H17N3OS/c1-19-8-7-18-13-10-16-14(17-11-13)15-9-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,15,16,17)
InChIKeyWKHBNTWQYGZZCU-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.83
Rot. Bonds7

About N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine

N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine (PubChem CID 71738065) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
PubChem CID71738065
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
SMILESCSCCOc1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C14H17N3OS/c1-19-8-7-18-13-10-16-14(17-11-13)15-9-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,15,16,17)
InChIKeyWKHBNTWQYGZZCU-UHFFFAOYSA-N
XLogP2.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-5-(3-phenylpropoxy)pyrimidine-2,4-diamine
CID 70856103
US10233152, Example 109
CID 129280536
5-methoxy-2-phenyl-N-propan-2-ylpyrimidin-4-amine
CID 51040074
N-(5-Butoxy-2-pyrimidinyl)-P-toluenesulfonamide
CID 4086610
5-Methoxy-2-phenylpyrimidine
CID 21620168
2-(4-Fluorophenyl)-5-pentoxypyrimidine
CID 15095346
2-(4-Fluorophenyl)-5-octoxypyrimidine
CID 19006658
5-Decoxy-2-(4-fluorophenyl)pyrimidine
CID 19006660
2-(4-Fluorophenyl)-5-nonoxypyrimidine
CID 19006663
5-Dodecoxy-2-(4-fluorophenyl)pyrimidine
CID 19006671
2-(4-Fluorophenyl)-5-undecoxypyrimidine
CID 19006690
2-[4-(Difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine
CID 19436049

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine (CID 71738065) is N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine is CSCCOc1cnc(NCc2ccccc2)nc1.
What is the InChIKey of N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
The InChIKey is WKHBNTWQYGZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-19-8-7-18-13-10-16-14(17-11-13)15-9-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,15,16,17).
What are the key properties of N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine?
N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine has a molecular weight of 275.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 71738065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).