2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine

C14H14ClFIN3 — CID 114488722

IUPAC2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1nc(-c2cccc(Cl)c2F)nc(NC)c1I
InChIInChI=1S/C14H14ClFIN3/c1-3-5-10-12(17)14(18-2)20-13(19-10)8-6-4-7-9(15)11(8)16/h4,6-7H,3,5H2,1-2H3,(H,18,19,20)
InChIKeyUMGDILKISXKZKP-UHFFFAOYSA-N
MW405.64 g/mol
LogP4.53
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine

2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine (PubChem CID 114488722) has the molecular formula C14H14ClFIN3 and a molecular weight of 405.64 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine
PubChem CID114488722
Molecular FormulaC14H14ClFIN3
Molecular Weight405.64 g/mol
Exact Mass404.99
IUPAC Name2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1nc(-c2cccc(Cl)c2F)nc(NC)c1I
InChIInChI=1S/C14H14ClFIN3/c1-3-5-10-12(17)14(18-2)20-13(19-10)8-6-4-7-9(15)11(8)16/h4,6-7H,3,5H2,1-2H3,(H,18,19,20)
InChIKeyUMGDILKISXKZKP-UHFFFAOYSA-N
XLogP4.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine (CID 114488722) is 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine is CCCc1nc(-c2cccc(Cl)c2F)nc(NC)c1I.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine?
The InChIKey is UMGDILKISXKZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFIN3/c1-3-5-10-12(17)14(18-2)20-13(19-10)8-6-4-7-9(15)11(8)16/h4,6-7H,3,5H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine?
2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine has a molecular weight of 405.64 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine is sourced from PubChem (CID 114488722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).