7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C18H14BrF3IN3 — CID 164568863

IUPAC7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCc1c([C@@H](C)Nc2ncnc3cc(Br)c(I)cc23)cccc1C(F)(F)F
InChIInChI=1S/C18H14BrF3IN3/c1-9-11(4-3-5-13(9)18(20,21)22)10(2)26-17-12-6-15(23)14(19)7-16(12)24-8-25-17/h3-8,10H,1-2H3,(H,24,25,26)/t10-/m1/s1
InChIKeyNFRRPJKFEJMQJP-SNVBAGLBSA-N
MW536.13 g/mol
LogP6.50
Rot. Bonds3

About 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 164568863) has the molecular formula C18H14BrF3IN3 and a molecular weight of 536.13 g/mol. Its IUPAC name is 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID164568863
Molecular FormulaC18H14BrF3IN3
Molecular Weight536.13 g/mol
Exact Mass534.94
IUPAC Name7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCc1c([C@@H](C)Nc2ncnc3cc(Br)c(I)cc23)cccc1C(F)(F)F
InChIInChI=1S/C18H14BrF3IN3/c1-9-11(4-3-5-13(9)18(20,21)22)10(2)26-17-12-6-15(23)14(19)7-16(12)24-8-25-17/h3-8,10H,1-2H3,(H,24,25,26)/t10-/m1/s1
InChIKeyNFRRPJKFEJMQJP-SNVBAGLBSA-N
XLogP6.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.13
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 174191129
6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 163365447
6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 175374890
6-(4-ethylpiperazin-1-yl)-7-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918291
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinolin-4-amine
CID 175944503
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 170158881
6-bromo-7-cyclopropyloxy-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365665
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
2-chloro-7-methoxy-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phenylmethoxyquinazolin-4-amine
CID 175375942
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine
CID 175374887

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 164568863) is 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is Cc1c([C@@H](C)Nc2ncnc3cc(Br)c(I)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is NFRRPJKFEJMQJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14BrF3IN3/c1-9-11(4-3-5-13(9)18(20,21)22)10(2)26-17-12-6-15(23)14(19)7-16(12)24-8-25-17/h3-8,10H,1-2H3,(H,24,25,26)/t10-/m1/s1.
What are the key properties of 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 536.13 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 164568863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).