4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid

C23H23F2N3O3 — CID 123409729

IUPAC4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid
SMILES[H]/N=c1\ncn(Cc2c(C)cc(F)cc2F)c2ccc(OC3CCC(C(=O)O)CC3)cc12
InChIInChI=1S/C23H23F2N3O3/c1-13-8-15(24)9-20(25)19(13)11-28-12-27-22(26)18-10-17(6-7-21(18)28)31-16-4-2-14(3-5-16)23(29)30/h6-10,12,14,16,26H,2-5,11H2,1H3,(H,29,30)/b26-22-
InChIKeyUTIZWZDFEKWILE-ROMGYVFFSA-N
MW427.45 g/mol
LogP4.17
Rot. Bonds5

About 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid

4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 123409729) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid
PubChem CID123409729
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid
SMILES[H]/N=c1\ncn(Cc2c(C)cc(F)cc2F)c2ccc(OC3CCC(C(=O)O)CC3)cc12
InChIInChI=1S/C23H23F2N3O3/c1-13-8-15(24)9-20(25)19(13)11-28-12-27-22(26)18-10-17(6-7-21(18)28)31-16-4-2-14(3-5-16)23(29)30/h6-10,12,14,16,26H,2-5,11H2,1H3,(H,29,30)/b26-22-
InChIKeyUTIZWZDFEKWILE-ROMGYVFFSA-N
XLogP4.17
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid
CID 123680773
ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide
CID 161045499
6-(1,3-thiazol-2-yloxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439323
4-[3-[[carbamimidoyl(2-methylpropyl)amino]methyl]phenoxy]cyclohexane-1-carboxylic acid
CID 150544195
6-pyridin-3-yloxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439222
ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 58439720
1-[[5-cyclopentyloxy-1-[(2,6-difluorophenyl)methyl]indol-3-yl]methyl]piperidin-4-ol
CID 134108056
4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid
CID 162656480
1-[[6-(4-tert-butylcyclohexyl)oxy-4-cyclopropylquinolin-2-yl]methyl]azetidine-3-carboxylic acid
CID 70497455
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292615
4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162646642
4-[4-[(3,5-difluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 91171210

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid (CID 123409729) is 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid is [H]/N=c1\ncn(Cc2c(C)cc(F)cc2F)c2ccc(OC3CCC(C(=O)O)CC3)cc12.
What is the InChIKey of 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is UTIZWZDFEKWILE-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-13-8-15(24)9-20(25)19(13)11-28-12-27-22(26)18-10-17(6-7-21(18)28)31-16-4-2-14(3-5-16)23(29)30/h6-10,12,14,16,26H,2-5,11H2,1H3,(H,29,30)/b26-22-.
What are the key properties of 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid?
4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 427.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 123409729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).