4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine

C8H12ClIN4 — CID 135271024

IUPAC4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(Cl)c1I
InChIInChI=1S/C8H12ClIN4/c1-2-3-4-12-7-5(10)6(9)13-8(11)14-7/h2-4H2,1H3,(H3,11,12,13,14)
InChIKeyWCODUBHRJOXMBL-UHFFFAOYSA-N
MW326.57 g/mol
LogP2.53
Rot. Bonds4

About 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine

4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine (PubChem CID 135271024) has the molecular formula C8H12ClIN4 and a molecular weight of 326.57 g/mol. Its IUPAC name is 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine
PubChem CID135271024
Molecular FormulaC8H12ClIN4
Molecular Weight326.57 g/mol
Exact Mass325.98
IUPAC Name4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(Cl)c1I
InChIInChI=1S/C8H12ClIN4/c1-2-3-4-12-7-5(10)6(9)13-8(11)14-7/h2-4H2,1H3,(H3,11,12,13,14)
InChIKeyWCODUBHRJOXMBL-UHFFFAOYSA-N
XLogP2.53
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6-chloro-5-iodopyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine (CID 135271024) is 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine is CCCCNc1nc(N)nc(Cl)c1I.
What is the InChIKey of 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine?
The InChIKey is WCODUBHRJOXMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClIN4/c1-2-3-4-12-7-5(10)6(9)13-8(11)14-7/h2-4H2,1H3,(H3,11,12,13,14).
What are the key properties of 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine?
4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine has a molecular weight of 326.57 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-chloro-5-iodopyrimidine-2,4-diamine is sourced from PubChem (CID 135271024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).