6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine

C14H15F3N4 — CID 175376899

IUPAC6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine
SMILESCc1nc(N)c(N)c(C(C)c2cccc(C(F)F)c2F)n1
InChIInChI=1S/C14H15F3N4/c1-6(12-11(18)14(19)21-7(2)20-12)8-4-3-5-9(10(8)15)13(16)17/h3-6,13H,18H2,1-2H3,(H2,19,20,21)
InChIKeyROLLOZVTDNKWBA-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.18
Rot. Bonds3

About 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine

6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine (PubChem CID 175376899) has the molecular formula C14H15F3N4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine
PubChem CID175376899
Molecular FormulaC14H15F3N4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine
SMILESCc1nc(N)c(N)c(C(C)c2cccc(C(F)F)c2F)n1
InChIInChI=1S/C14H15F3N4/c1-6(12-11(18)14(19)21-7(2)20-12)8-4-3-5-9(10(8)15)13(16)17/h3-6,13H,18H2,1-2H3,(H2,19,20,21)
InChIKeyROLLOZVTDNKWBA-UHFFFAOYSA-N
XLogP3.18
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine?
The IUPAC name of 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine (CID 175376899) is 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine?
The canonical SMILES for 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine is Cc1nc(N)c(N)c(C(C)c2cccc(C(F)F)c2F)n1.
What is the InChIKey of 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine?
The InChIKey is ROLLOZVTDNKWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4/c1-6(12-11(18)14(19)21-7(2)20-12)8-4-3-5-9(10(8)15)13(16)17/h3-6,13H,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine?
6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine has a molecular weight of 296.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 175376899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).