5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine

C13H13BrF2N4O — CID 80728752

IUPAC5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C13H13BrF2N4O/c1-2-17-13-18-7-10(14)11(20-13)19-8-3-5-9(6-4-8)21-12(15)16/h3-7,12H,2H2,1H3,(H2,17,18,19,20)
InChIKeyKASBOIXBGPKUKB-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.02
Rot. Bonds6

About 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine

5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 80728752) has the molecular formula C13H13BrF2N4O and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine
PubChem CID80728752
Molecular FormulaC13H13BrF2N4O
Molecular Weight359.17 g/mol
Exact Mass358.02
IUPAC Name5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C13H13BrF2N4O/c1-2-17-13-18-7-10(14)11(20-13)19-8-3-5-9(6-4-8)21-12(15)16/h3-7,12H,2H2,1H3,(H2,17,18,19,20)
InChIKeyKASBOIXBGPKUKB-UHFFFAOYSA-N
XLogP4.02
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(cyclopropylmethyl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 166062716
5-bromo-2-N-methyl-4-N-(4-propylphenyl)pyrimidine-2,4-diamine
CID 80780077
6-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyridine-2,6-diamine
CID 80753539
5-bromo-2-N-ethyl-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80759727
5-bromo-2-N-ethyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 80754775
5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine
CID 114169916
4-N-(4-bromo-3-fluorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80843555
4-N-(4-chlorophenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80761361
5-bromo-4-N-(5-bromo-2,4-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 102855605
5-bromo-4-N-(2-chlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760864
2-N-ethyl-5-fluoro-4-N-(4-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 80768448
5-bromo-2-N-ethyl-4-N-(5-fluoro-2-methylphenyl)pyrimidine-2,4-diamine
CID 80762209

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine (CID 80728752) is 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Br)c(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is KASBOIXBGPKUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4O/c1-2-17-13-18-7-10(14)11(20-13)19-8-3-5-9(6-4-8)21-12(15)16/h3-7,12H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine?
5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 359.17 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80728752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).