6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine

C16H13BrF3N5O — CID 155339984

IUPAC6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc(Br)cc2c(N[C@H](C)c3cnc(C(F)(F)F)nc3)ncnc12
InChIInChI=1S/C16H13BrF3N5O/c1-8(9-5-21-15(22-6-9)16(18,19)20)25-14-11-3-10(17)4-12(26-2)13(11)23-7-24-14/h3-8H,1-2H3,(H,23,24,25)/t8-/m1/s1
InChIKeyWOFSWXAYUGTLSO-MRVPVSSYSA-N
MW428.21 g/mol
LogP4.38
Rot. Bonds4

About 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine

6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine (PubChem CID 155339984) has the molecular formula C16H13BrF3N5O and a molecular weight of 428.21 g/mol. Its IUPAC name is 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
PubChem CID155339984
Molecular FormulaC16H13BrF3N5O
Molecular Weight428.21 g/mol
Exact Mass427.03
IUPAC Name6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc(Br)cc2c(N[C@H](C)c3cnc(C(F)(F)F)nc3)ncnc12
InChIInChI=1S/C16H13BrF3N5O/c1-8(9-5-21-15(22-6-9)16(18,19)20)25-14-11-3-10(17)4-12(26-2)13(11)23-7-24-14/h3-8H,1-2H3,(H,23,24,25)/t8-/m1/s1
InChIKeyWOFSWXAYUGTLSO-MRVPVSSYSA-N
XLogP4.38
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methoxy-6-(5-methylpyrimidin-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 175224339
8-methoxy-6-(1-methyl-1,2,4-triazol-3-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 155340059
8-methoxy-6-(5-methylimidazol-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 155341059
8-methoxy-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinazolin-4-amine
CID 175224351
[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate
CID 175465303
6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide
CID 175224338
methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate
CID 175465266
6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 175224330
6-bromo-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-8-(trifluoromethoxy)quinazolin-4-amine
CID 166567944
6-(4-fluorophenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 162767932
2-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone
CID 155340195
2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone
CID 155340197

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine (CID 155339984) is 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine is COc1cc(Br)cc2c(N[C@H](C)c3cnc(C(F)(F)F)nc3)ncnc12.
What is the InChIKey of 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine?
The InChIKey is WOFSWXAYUGTLSO-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H13BrF3N5O/c1-8(9-5-21-15(22-6-9)16(18,19)20)25-14-11-3-10(17)4-12(26-2)13(11)23-7-24-14/h3-8H,1-2H3,(H,23,24,25)/t8-/m1/s1.
What are the key properties of 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine?
6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine has a molecular weight of 428.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 155339984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).