2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine

C13H13ClIN3O — CID 66295319

IUPAC2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(-c2ccc(OC)c(Cl)c2)ncc1I
InChIInChI=1S/C13H13ClIN3O/c1-3-16-13-10(15)7-17-12(18-13)8-4-5-11(19-2)9(14)6-8/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeyCQPIYKSEOAMKOS-UHFFFAOYSA-N
MW389.62 g/mol
LogP3.84
Rot. Bonds4

About 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine

2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine (PubChem CID 66295319) has the molecular formula C13H13ClIN3O and a molecular weight of 389.62 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine
PubChem CID66295319
Molecular FormulaC13H13ClIN3O
Molecular Weight389.62 g/mol
Exact Mass388.98
IUPAC Name2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(-c2ccc(OC)c(Cl)c2)ncc1I
InChIInChI=1S/C13H13ClIN3O/c1-3-16-13-10(15)7-17-12(18-13)8-4-5-11(19-2)9(14)6-8/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeyCQPIYKSEOAMKOS-UHFFFAOYSA-N
XLogP3.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.62
LogP ≤ 53.84
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-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine (CID 66295319) is 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine is CCNc1nc(-c2ccc(OC)c(Cl)c2)ncc1I.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine?
The InChIKey is CQPIYKSEOAMKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN3O/c1-3-16-13-10(15)7-17-12(18-13)8-4-5-11(19-2)9(14)6-8/h4-7H,3H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine?
2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine has a molecular weight of 389.62 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-N-ethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66295319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).