4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid

C17H22N4O2 — CID 68883216

IUPAC4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C)c1nc(NC2CCC(C(=O)O)CC2)nc2ccccc12
InChIInChI=1S/C17H22N4O2/c1-21(2)15-13-5-3-4-6-14(13)19-17(20-15)18-12-9-7-11(8-10-12)16(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyAMEKDWPUJUYCNW-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.75
Rot. Bonds4

About 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 68883216) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID68883216
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C)c1nc(NC2CCC(C(=O)O)CC2)nc2ccccc12
InChIInChI=1S/C17H22N4O2/c1-21(2)15-13-5-3-4-6-14(13)19-17(20-15)18-12-9-7-11(8-10-12)16(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyAMEKDWPUJUYCNW-UHFFFAOYSA-N
XLogP2.75
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 68883216) is 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid is CN(C)c1nc(NC2CCC(C(=O)O)CC2)nc2ccccc12.
What is the InChIKey of 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AMEKDWPUJUYCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-21(2)15-13-5-3-4-6-14(13)19-17(20-15)18-12-9-7-11(8-10-12)16(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)(H,18,19,20).
What are the key properties of 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68883216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).