2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

C13H12ClFIN3O — CID 66303631

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(Cc2ccc(F)cc2Cl)nc(N)c1I
InChIInChI=1S/C13H12ClFIN3O/c1-20-6-10-12(16)13(17)19-11(18-10)4-7-2-3-8(15)5-9(7)14/h2-3,5H,4,6H2,1H3,(H2,17,18,19)
InChIKeyCPBWEIWERINKHK-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.19
Rot. Bonds4

About 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66303631) has the molecular formula C13H12ClFIN3O and a molecular weight of 407.61 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66303631
Molecular FormulaC13H12ClFIN3O
Molecular Weight407.61 g/mol
Exact Mass406.97
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(Cc2ccc(F)cc2Cl)nc(N)c1I
InChIInChI=1S/C13H12ClFIN3O/c1-20-6-10-12(16)13(17)19-11(18-10)4-7-2-3-8(15)5-9(7)14/h2-3,5H,4,6H2,1H3,(H2,17,18,19)
InChIKeyCPBWEIWERINKHK-UHFFFAOYSA-N
XLogP3.19
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (CID 66303631) is 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is COCc1nc(Cc2ccc(F)cc2Cl)nc(N)c1I.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is CPBWEIWERINKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFIN3O/c1-20-6-10-12(16)13(17)19-11(18-10)4-7-2-3-8(15)5-9(7)14/h2-3,5H,4,6H2,1H3,(H2,17,18,19).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 407.61 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66303631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).