4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine

C14H15BrF2N4 — CID 107608342

IUPAC4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine
SMILESCC(C)(C)c1nc(N)cc(Nc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C14H15BrF2N4/c1-14(2,3)13-20-11(18)6-12(21-13)19-10-5-8(16)7(15)4-9(10)17/h4-6H,1-3H3,(H3,18,19,20,21)
InChIKeyPGDCGXINQZZZNU-UHFFFAOYSA-N
MW357.20 g/mol
LogP4.14
Rot. Bonds2

About 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine

4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine (PubChem CID 107608342) has the molecular formula C14H15BrF2N4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine
PubChem CID107608342
Molecular FormulaC14H15BrF2N4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine
SMILESCC(C)(C)c1nc(N)cc(Nc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C14H15BrF2N4/c1-14(2,3)13-20-11(18)6-12(21-13)19-10-5-8(16)7(15)4-9(10)17/h4-6H,1-3H3,(H3,18,19,20,21)
InChIKeyPGDCGXINQZZZNU-UHFFFAOYSA-N
XLogP4.14
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-N-(5-bromo-2,4-difluorophenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 102855477
4-N-(2-bromo-6-chloro-4-fluorophenyl)-2-tert-butylpyrimidine-4,6-diamine
CID 107617678
2-tert-butyl-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 80956055
6-bromo-N-(4-bromo-2,5-difluorophenyl)-2-propan-2-ylpyrimidin-4-amine
CID 107614831
4-N-(4-bromo-2,5-difluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 107608393
2-tert-butyl-4-N-(2-chloro-5-methylphenyl)pyrimidine-4,6-diamine
CID 107638933
4-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770731
4-N-(2,5-difluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106769978
N-(4-bromo-2-fluorophenyl)-2-tert-butyl-6-chloropyrimidin-4-amine
CID 80948291
2-N-(4-bromo-2,5-difluorophenyl)pyridine-2,5-diamine
CID 107608978
2-tert-butyl-4-N-(2,2-difluoroethyl)pyrimidine-4,6-diamine
CID 115409403
2-tert-butyl-4-N-propylpyrimidine-4,6-diamine
CID 80957078

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine (CID 107608342) is 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine is CC(C)(C)c1nc(N)cc(Nc2cc(F)c(Br)cc2F)n1.
What is the InChIKey of 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine?
The InChIKey is PGDCGXINQZZZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N4/c1-14(2,3)13-20-11(18)6-12(21-13)19-10-5-8(16)7(15)4-9(10)17/h4-6H,1-3H3,(H3,18,19,20,21).
What are the key properties of 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine?
4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine has a molecular weight of 357.20 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2,5-difluorophenyl)-2-tert-butylpyrimidine-4,6-diamine is sourced from PubChem (CID 107608342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).