4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine

C12H14ClFN4 — CID 154514327

IUPAC4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(CCc2c(F)cccc2Cl)C=CN1
InChIInChI=1S/C12H14ClFN4/c13-9-2-1-3-10(14)8(9)4-5-12(16)6-7-17-11(15)18-12/h1-3,6-7H,4-5,16H2,(H3,15,17,18)
InChIKeyRKNXHYVJTGKGGO-UHFFFAOYSA-N
MW268.72 g/mol
LogP1.50
Rot. Bonds3

About 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine

4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine (PubChem CID 154514327) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine
PubChem CID154514327
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(CCc2c(F)cccc2Cl)C=CN1
InChIInChI=1S/C12H14ClFN4/c13-9-2-1-3-10(14)8(9)4-5-12(16)6-7-17-11(15)18-12/h1-3,6-7H,4-5,16H2,(H3,15,17,18)
InChIKeyRKNXHYVJTGKGGO-UHFFFAOYSA-N
XLogP1.50
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine (CID 154514327) is 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine is NC1=NC(N)(CCc2c(F)cccc2Cl)C=CN1.
What is the InChIKey of 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine?
The InChIKey is RKNXHYVJTGKGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c13-9-2-1-3-10(14)8(9)4-5-12(16)6-7-17-11(15)18-12/h1-3,6-7H,4-5,16H2,(H3,15,17,18).
What are the key properties of 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine?
4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine has a molecular weight of 268.72 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154514327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).