cyclohexyl 4-(quinazolin-4-ylamino)benzoate

C21H21N3O2 — CID 23855993

IUPACcyclohexyl 4-(quinazolin-4-ylamino)benzoate
SMILESO=C(OC1CCCCC1)c1ccc(Nc2ncnc3ccccc23)cc1
InChIInChI=1S/C21H21N3O2/c25-21(26-17-6-2-1-3-7-17)15-10-12-16(13-11-15)24-20-18-8-4-5-9-19(18)22-14-23-20/h4-5,8-14,17H,1-3,6-7H2,(H,22,23,24)
InChIKeyHTDYXISNCSHRTK-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.86
Rot. Bonds4

About cyclohexyl 4-(quinazolin-4-ylamino)benzoate

cyclohexyl 4-(quinazolin-4-ylamino)benzoate (PubChem CID 23855993) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is cyclohexyl 4-(quinazolin-4-ylamino)benzoate.

Molecular Properties

Compound Namecyclohexyl 4-(quinazolin-4-ylamino)benzoate
PubChem CID23855993
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namecyclohexyl 4-(quinazolin-4-ylamino)benzoate
SMILESO=C(OC1CCCCC1)c1ccc(Nc2ncnc3ccccc23)cc1
InChIInChI=1S/C21H21N3O2/c25-21(26-17-6-2-1-3-7-17)15-10-12-16(13-11-15)24-20-18-8-4-5-9-19(18)22-14-23-20/h4-5,8-14,17H,1-3,6-7H2,(H,22,23,24)
InChIKeyHTDYXISNCSHRTK-UHFFFAOYSA-N
XLogP4.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
Stk008107
CID 694929
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
(4-Benzyloxy-phenyl)-(6-furan-2-yl-quinazolin-4-yl)-amine
CID 22609796
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
4-(4-Quinazolinylamino)benzoic acid hydrochloride
CID 2788197
Benzyl 2,4-diaminoquinazoline-6-carboxylate
CID 487401
(2,4-Diaminoquinazolin-6-yl)methyl benzoate
CID 487402
4-[(4-Phenylquinazolin-2-yl)amino]benzoic acid
CID 776448

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(quinazolin-4-ylamino)benzoate?
The IUPAC name of cyclohexyl 4-(quinazolin-4-ylamino)benzoate (CID 23855993) is cyclohexyl 4-(quinazolin-4-ylamino)benzoate.
What is the SMILES notation for cyclohexyl 4-(quinazolin-4-ylamino)benzoate?
The canonical SMILES for cyclohexyl 4-(quinazolin-4-ylamino)benzoate is O=C(OC1CCCCC1)c1ccc(Nc2ncnc3ccccc23)cc1.
What is the InChIKey of cyclohexyl 4-(quinazolin-4-ylamino)benzoate?
The InChIKey is HTDYXISNCSHRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(26-17-6-2-1-3-7-17)15-10-12-16(13-11-15)24-20-18-8-4-5-9-19(18)22-14-23-20/h4-5,8-14,17H,1-3,6-7H2,(H,22,23,24).
What are the key properties of cyclohexyl 4-(quinazolin-4-ylamino)benzoate?
cyclohexyl 4-(quinazolin-4-ylamino)benzoate has a molecular weight of 347.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(quinazolin-4-ylamino)benzoate is sourced from PubChem (CID 23855993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).