2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine

C15H16ClFIN3 — CID 66299683

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(Cc2ccc(F)cc2Cl)nc(CC)c1I
InChIInChI=1S/C15H16ClFIN3/c1-3-12-14(18)15(19-4-2)21-13(20-12)7-9-5-6-10(17)8-11(9)16/h5-6,8H,3-4,7H2,1-2H3,(H,19,20,21)
InChIKeyLKCOIJVBLGQQFR-UHFFFAOYSA-N
MW419.67 g/mol
LogP4.46
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine

2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine (PubChem CID 66299683) has the molecular formula C15H16ClFIN3 and a molecular weight of 419.67 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine
PubChem CID66299683
Molecular FormulaC15H16ClFIN3
Molecular Weight419.67 g/mol
Exact Mass419.01
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(Cc2ccc(F)cc2Cl)nc(CC)c1I
InChIInChI=1S/C15H16ClFIN3/c1-3-12-14(18)15(19-4-2)21-13(20-12)7-9-5-6-10(17)8-11(9)16/h5-6,8H,3-4,7H2,1-2H3,(H,19,20,21)
InChIKeyLKCOIJVBLGQQFR-UHFFFAOYSA-N
XLogP4.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 54.46
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-chloro-4-fluorophenyl)methyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66307299
2-[(4-chlorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine
CID 66300863
2-[(2-chlorophenyl)methyl]-6-ethyl-5-iodo-N-methylpyrimidin-4-amine
CID 66298883
N,6-diethyl-2-(5-fluoro-2-methylphenyl)-5-iodopyrimidin-4-amine
CID 66298313
2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66303631
4-chloro-2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methylpyrimidine
CID 64559256
2-[(2,4-difluorophenyl)methyl]-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66302417
N,6-diethyl-5-iodo-2-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 66299480
2-(2,2-dimethylpropyl)-N,6-diethyl-5-iodopyrimidin-4-amine
CID 66299095
2-[(2-chlorophenyl)methyl]-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66298770
5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine
CID 66302468
5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrimidin-4-amine
CID 66302862

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine (CID 66299683) is 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine is CCNc1nc(Cc2ccc(F)cc2Cl)nc(CC)c1I.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine?
The InChIKey is LKCOIJVBLGQQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFIN3/c1-3-12-14(18)15(19-4-2)21-13(20-12)7-9-5-6-10(17)8-11(9)16/h5-6,8H,3-4,7H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine?
2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine has a molecular weight of 419.67 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66299683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).