4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine

C9H15FN4 — CID 135271009

IUPAC4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1F
InChIInChI=1S/C9H15FN4/c1-3-4-5-12-8-7(10)6(2)13-9(11)14-8/h3-5H2,1-2H3,(H3,11,12,13,14)
InChIKeyTWZGXSCMTCWHKE-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.72
Rot. Bonds4

About 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine

4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine (PubChem CID 135271009) has the molecular formula C9H15FN4 and a molecular weight of 198.25 g/mol. Its IUPAC name is 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine
PubChem CID135271009
Molecular FormulaC9H15FN4
Molecular Weight198.25 g/mol
Exact Mass198.13
IUPAC Name4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1F
InChIInChI=1S/C9H15FN4/c1-3-4-5-12-8-7(10)6(2)13-9(11)14-8/h3-5H2,1-2H3,(H3,11,12,13,14)
InChIKeyTWZGXSCMTCWHKE-UHFFFAOYSA-N
XLogP1.72
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine (CID 135271009) is 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1F.
What is the InChIKey of 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine?
The InChIKey is TWZGXSCMTCWHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4/c1-3-4-5-12-8-7(10)6(2)13-9(11)14-8/h3-5H2,1-2H3,(H3,11,12,13,14).
What are the key properties of 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine?
4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine has a molecular weight of 198.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-fluoro-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 135271009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).