4-N-butyl-5-iodopyrimidine-2,4,6-triamine

C8H14IN5 — CID 135271000

IUPAC4-N-butyl-5-iodopyrimidine-2,4,6-triamine
SMILESCCCCNc1nc(N)nc(N)c1I
InChIInChI=1S/C8H14IN5/c1-2-3-4-12-7-5(9)6(10)13-8(11)14-7/h2-4H2,1H3,(H5,10,11,12,13,14)
InChIKeyPNTVKKGEVSQKSN-UHFFFAOYSA-N
MW307.14 g/mol
LogP1.46
Rot. Bonds4

About 4-N-butyl-5-iodopyrimidine-2,4,6-triamine

4-N-butyl-5-iodopyrimidine-2,4,6-triamine (PubChem CID 135271000) has the molecular formula C8H14IN5 and a molecular weight of 307.14 g/mol. Its IUPAC name is 4-N-butyl-5-iodopyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-butyl-5-iodopyrimidine-2,4,6-triamine
PubChem CID135271000
Molecular FormulaC8H14IN5
Molecular Weight307.14 g/mol
Exact Mass307.03
IUPAC Name4-N-butyl-5-iodopyrimidine-2,4,6-triamine
SMILESCCCCNc1nc(N)nc(N)c1I
InChIInChI=1S/C8H14IN5/c1-2-3-4-12-7-5(9)6(10)13-8(11)14-7/h2-4H2,1H3,(H5,10,11,12,13,14)
InChIKeyPNTVKKGEVSQKSN-UHFFFAOYSA-N
XLogP1.46
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-iodopyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-butyl-5-iodopyrimidine-2,4,6-triamine (CID 135271000) is 4-N-butyl-5-iodopyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-butyl-5-iodopyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-butyl-5-iodopyrimidine-2,4,6-triamine is CCCCNc1nc(N)nc(N)c1I.
What is the InChIKey of 4-N-butyl-5-iodopyrimidine-2,4,6-triamine?
The InChIKey is PNTVKKGEVSQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14IN5/c1-2-3-4-12-7-5(9)6(10)13-8(11)14-7/h2-4H2,1H3,(H5,10,11,12,13,14).
What are the key properties of 4-N-butyl-5-iodopyrimidine-2,4,6-triamine?
4-N-butyl-5-iodopyrimidine-2,4,6-triamine has a molecular weight of 307.14 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-iodopyrimidine-2,4,6-triamine is sourced from PubChem (CID 135271000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).