4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine

C13H24N4S — CID 114129044

IUPAC4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCSCCCCCNc1ncnc(N)c1C(C)C
InChIInChI=1S/C13H24N4S/c1-10(2)11-12(14)16-9-17-13(11)15-7-5-4-6-8-18-3/h9-10H,4-8H2,1-3H3,(H3,14,15,16,17)
InChIKeyKOXUHMNTMJUJAV-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.13
Rot. Bonds8

About 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine

4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 114129044) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine
PubChem CID114129044
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCSCCCCCNc1ncnc(N)c1C(C)C
InChIInChI=1S/C13H24N4S/c1-10(2)11-12(14)16-9-17-13(11)15-7-5-4-6-8-18-3/h9-10H,4-8H2,1-3H3,(H3,14,15,16,17)
InChIKeyKOXUHMNTMJUJAV-UHFFFAOYSA-N
XLogP3.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine (CID 114129044) is 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine is CSCCCCCNc1ncnc(N)c1C(C)C.
What is the InChIKey of 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is KOXUHMNTMJUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10(2)11-12(14)16-9-17-13(11)15-7-5-4-6-8-18-3/h9-10H,4-8H2,1-3H3,(H3,14,15,16,17).
What are the key properties of 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine?
4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 268.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methylsulfanylpentyl)-5-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 114129044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).