2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine

C15H16ClFIN3 — CID 82790667

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(Cc2cccc(Cl)c2F)nc(C(C)C)c1I
InChIInChI=1S/C15H16ClFIN3/c1-8(2)14-13(18)15(19-3)21-11(20-14)7-9-5-4-6-10(16)12(9)17/h4-6,8H,7H2,1-3H3,(H,19,20,21)
InChIKeyXHQAANZTUVAQKO-UHFFFAOYSA-N
MW419.67 g/mol
LogP4.63
Rot. Bonds4

About 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine

2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine (PubChem CID 82790667) has the molecular formula C15H16ClFIN3 and a molecular weight of 419.67 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
PubChem CID82790667
Molecular FormulaC15H16ClFIN3
Molecular Weight419.67 g/mol
Exact Mass419.01
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(Cc2cccc(Cl)c2F)nc(C(C)C)c1I
InChIInChI=1S/C15H16ClFIN3/c1-8(2)14-13(18)15(19-3)21-11(20-14)7-9-5-4-6-10(16)12(9)17/h4-6,8H,7H2,1-3H3,(H,19,20,21)
InChIKeyXHQAANZTUVAQKO-UHFFFAOYSA-N
XLogP4.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66298770
2-(2,6-dichlorophenyl)-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66296605
[2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 82790822
2-[(3-chloro-2-fluorophenyl)methyl]-N-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83191391
2-(2-chloro-6-methoxyphenyl)-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 104818339
2-[(2-chlorophenyl)methyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66307698
2-ethyl-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300921
2-[(2-chlorophenyl)methyl]-6-ethyl-5-iodo-N-methylpyrimidin-4-amine
CID 66298883
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82802562
2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66298176
2-[(3-chloro-2-fluorophenyl)methyl]-4-propan-2-yl-1,3-thiazole
CID 113415638
[2-[(3-chloro-2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]methanamine
CID 82806244

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine (CID 82790667) is 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine is CNc1nc(Cc2cccc(Cl)c2F)nc(C(C)C)c1I.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is XHQAANZTUVAQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFIN3/c1-8(2)14-13(18)15(19-3)21-11(20-14)7-9-5-4-6-10(16)12(9)17/h4-6,8H,7H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine?
2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 419.67 g/mol, XLogP of 4.63, 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)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 82790667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).