4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine

C10H18N4S — CID 107765242

IUPAC4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine
SMILESCCCCCSc1cc(NC)nc(N)n1
InChIInChI=1S/C10H18N4S/c1-3-4-5-6-15-9-7-8(12-2)13-10(11)14-9/h7H,3-6H2,1-2H3,(H3,11,12,13,14)
InChIKeyAPMFCBSKXKJWEL-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.38
Rot. Bonds6

About 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine

4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine (PubChem CID 107765242) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine
PubChem CID107765242
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine
SMILESCCCCCSc1cc(NC)nc(N)n1
InChIInChI=1S/C10H18N4S/c1-3-4-5-6-15-9-7-8(12-2)13-10(11)14-9/h7H,3-6H2,1-2H3,(H3,11,12,13,14)
InChIKeyAPMFCBSKXKJWEL-UHFFFAOYSA-N
XLogP2.38
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.38
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-methyl-6-pentylsulfanylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine (CID 107765242) is 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine is CCCCCSc1cc(NC)nc(N)n1.
What is the InChIKey of 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine?
The InChIKey is APMFCBSKXKJWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-3-4-5-6-15-9-7-8(12-2)13-10(11)14-9/h7H,3-6H2,1-2H3,(H3,11,12,13,14).
What are the key properties of 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine?
4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine has a molecular weight of 226.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine is sourced from PubChem (CID 107765242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).