2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine

C29H31F3N4O2 — CID 142268863

IUPAC2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
SMILESCOc1ccccc1-c1ccc2c(c1)NC(CN1C[C@@H](C)O[C@@H](C)C1)N=C2Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H31F3N4O2/c1-18-15-36(16-19(2)38-18)17-27-34-25-14-20(23-6-4-5-7-26(23)37-3)8-13-24(25)28(35-27)33-22-11-9-21(10-12-22)29(30,31)32/h4-14,18-19,27,34H,15-17H2,1-3H3,(H,33,35)/t18-,19+,27?
InChIKeySPDBXVZPWPFUIB-WEWIIKPSSA-N
MW524.59 g/mol
LogP6.10
Rot. Bonds5

About 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine

2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine (PubChem CID 142268863) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound Name2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
PubChem CID142268863
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
SMILESCOc1ccccc1-c1ccc2c(c1)NC(CN1C[C@@H](C)O[C@@H](C)C1)N=C2Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H31F3N4O2/c1-18-15-36(16-19(2)38-18)17-27-34-25-14-20(23-6-4-5-7-26(23)37-3)8-13-24(25)28(35-27)33-22-11-9-21(10-12-22)29(30,31)32/h4-14,18-19,27,34H,15-17H2,1-3H3,(H,33,35)/t18-,19+,27?
InChIKeySPDBXVZPWPFUIB-WEWIIKPSSA-N
XLogP6.10
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-4-((2-methoxyethyl)amino)-1-phenyl-7-(trifluoromethyl)quinazolin-2(1H)-one
CID 153608819
N-[3-(difluoromethoxy)phenyl]-2-(2,3-dihydropyridin-5-yl)-6-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 123451029
4-(Methylamino)-1-[3-(2-phenoxyethyl)phenyl]-7-(trifluoromethyl)quinazolin-2-one
CID 153608839
(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460229
2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline
CID 155460288
7-(2-Fluoro-6-methoxyphenyl)-6-methyl-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 163582095
6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)-2H-quinazoline
CID 175837651
4-N-(2-methoxyethyl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)-2,7-dihydropyrrolo[2,3-b]pyridine-4,6-diamine
CID 150494589
4-(2-ethoxyphenyl)-N-methyl-2-morpholin-4-yl-1H-quinazolin-4-amine
CID 69042108
N-(2-methoxyethyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-1H-quinazolin-2-amine
CID 118610340
2-(2,3-dihydropyridin-5-yl)-7-(2-methoxyphenyl)-N,6-dimethyl-2,3-dihydro-1H-quinazolin-4-imine
CID 137285050
ethane;1-[4-[(4E)-2-(2-methoxyphenyl)-5-methylidene-4-[(E)-3-(3-morpholin-4-ylphenyl)but-2-enylidene]imidazol-1-yl]phenyl]cyclobutan-1-amine
CID 144497032

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine?
The IUPAC name of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine (CID 142268863) is 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine is COc1ccccc1-c1ccc2c(c1)NC(CN1C[C@@H](C)O[C@@H](C)C1)N=C2Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine?
The InChIKey is SPDBXVZPWPFUIB-WEWIIKPSSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-18-15-36(16-19(2)38-18)17-27-34-25-14-20(23-6-4-5-7-26(23)37-3)8-13-24(25)28(35-27)33-22-11-9-21(10-12-22)29(30,31)32/h4-14,18-19,27,34H,15-17H2,1-3H3,(H,33,35)/t18-,19+,27?.
What are the key properties of 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine?
2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine has a molecular weight of 524.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 142268863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).