6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine

C26H25F3N4O3 — CID 117088064

IUPAC6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
SMILESCOc1ccc(CCNc2nc(Nc3ccc(C(F)(F)F)cc3)nc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C26H25F3N4O3/c1-34-19-10-4-16(5-11-19)12-13-30-24-20-14-22(35-2)23(36-3)15-21(20)32-25(33-24)31-18-8-6-17(7-9-18)26(27,28)29/h4-11,14-15H,12-13H2,1-3H3,(H2,30,31,32,33)
InChIKeyPBFSCRCOUJPESH-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.07
Rot. Bonds9

About 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine

6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine (PubChem CID 117088064) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
PubChem CID117088064
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
SMILESCOc1ccc(CCNc2nc(Nc3ccc(C(F)(F)F)cc3)nc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C26H25F3N4O3/c1-34-19-10-4-16(5-11-19)12-13-30-24-20-14-22(35-2)23(36-3)15-21(20)32-25(33-24)31-18-8-6-17(7-9-18)26(27,28)29/h4-11,14-15H,12-13H2,1-3H3,(H2,30,31,32,33)
InChIKeyPBFSCRCOUJPESH-UHFFFAOYSA-N
XLogP6.07
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(2-methylpyrazol-3-yl)quinazoline-2,4-diamine
CID 117093892
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63535943
6,7-dimethoxy-2-methyl-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine
CID 146197360
2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
CID 117089958
6,7-dimethoxy-2-N,4-N-bis(4-methylphenyl)quinazoline-2,4-diamine;hydrochloride
CID 44532601
6,7-dimethoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 21003498
4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 22222239
7-methoxy-N-(2-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003694
6,7-dimethoxy-4-N-(2-morpholin-4-ylethyl)-2-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine
CID 117090622
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954190
2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 90731762

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine?
The IUPAC name of 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine (CID 117088064) is 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine.
What is the SMILES notation for 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine?
The canonical SMILES for 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine is COc1ccc(CCNc2nc(Nc3ccc(C(F)(F)F)cc3)nc3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine?
The InChIKey is PBFSCRCOUJPESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-34-19-10-4-16(5-11-19)12-13-30-24-20-14-22(35-2)23(36-3)15-21(20)32-25(33-24)31-18-8-6-17(7-9-18)26(27,28)29/h4-11,14-15H,12-13H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine?
6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine has a molecular weight of 498.51 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine is sourced from PubChem (CID 117088064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).