2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine

C16H15BrF3N7 — CID 10003454

IUPAC2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESNc1cc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15BrF3N7/c17-13-7-24-15(27-14(13)23-2-1-11-6-22-8-25-11)26-12-4-9(16(18,19)20)3-10(21)5-12/h3-8H,1-2,21H2,(H,22,25)(H2,23,24,26,27)
InChIKeyICZKYMNPKDDGLI-UHFFFAOYSA-N
MW442.24 g/mol
LogP3.96
Rot. Bonds6

About 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine

2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 10003454) has the molecular formula C16H15BrF3N7 and a molecular weight of 442.24 g/mol. Its IUPAC name is 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID10003454
Molecular FormulaC16H15BrF3N7
Molecular Weight442.24 g/mol
Exact Mass441.05
IUPAC Name2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESNc1cc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15BrF3N7/c17-13-7-24-15(27-14(13)23-2-1-11-6-22-8-25-11)26-12-4-9(16(18,19)20)3-10(21)5-12/h3-8H,1-2,21H2,(H,22,25)(H2,23,24,26,27)
InChIKeyICZKYMNPKDDGLI-UHFFFAOYSA-N
XLogP3.96
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
CID 89198453
CID 89198453
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
CID 89198417
CID 89198417
[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol
CID 142900396
5-ethyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-phenylpyrimidine-2,4-diamine
CID 141089686
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylpyridin-2-amine
CID 79718614
N-[2-(1H-imidazol-5-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 10083717
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
3-N-[2-(1H-imidazol-5-yl)ethyl]-5-propan-2-yloxybenzene-1,3-diamine
CID 80734583
CID 89198507
CID 89198507
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine (CID 10003454) is 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine is Nc1cc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is ICZKYMNPKDDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N7/c17-13-7-24-15(27-14(13)23-2-1-11-6-22-8-25-11)26-12-4-9(16(18,19)20)3-10(21)5-12/h3-8H,1-2,21H2,(H,22,25)(H2,23,24,26,27).
What are the key properties of 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine?
2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 442.24 g/mol, XLogP of 3.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10003454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).