4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid

C20H21N5O4 — CID 91293933

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid
SMILESCOc1cc2ncnc(C3(c4cncnc4)CCN(C(=O)O)CC3)c2cc1OC
InChIInChI=1S/C20H21N5O4/c1-28-16-7-14-15(8-17(16)29-2)23-12-24-18(14)20(13-9-21-11-22-10-13)3-5-25(6-4-20)19(26)27/h7-12H,3-6H2,1-2H3,(H,26,27)
InChIKeyXLTSZTZYAFYWOS-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.50
Rot. Bonds4

About 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid

4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid (PubChem CID 91293933) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid
PubChem CID91293933
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid
SMILESCOc1cc2ncnc(C3(c4cncnc4)CCN(C(=O)O)CC3)c2cc1OC
InChIInChI=1S/C20H21N5O4/c1-28-16-7-14-15(8-17(16)29-2)23-12-24-18(14)20(13-9-21-11-22-10-13)3-5-25(6-4-20)19(26)27/h7-12H,3-6H2,1-2H3,(H,26,27)
InChIKeyXLTSZTZYAFYWOS-UHFFFAOYSA-N
XLogP2.50
TPSA110.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6,7-dimethoxyquinazolin-4-yl)-4-methoxycarbonylpiperidine-1-carboxylic acid;2,2-dimethylpropane
CID 158926816
4-(6,7-dimethoxyquinazolin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
CID 90847821
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxypiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162748618
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
4-(7-bromo-6-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267479
(4-chloro-2-fluorophenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxyazepan-1-yl]methanone
CID 162748431
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde
CID 174905509
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid (CID 91293933) is 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid is COc1cc2ncnc(C3(c4cncnc4)CCN(C(=O)O)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid?
The InChIKey is XLTSZTZYAFYWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-28-16-7-14-15(8-17(16)29-2)23-12-24-18(14)20(13-9-21-11-22-10-13)3-5-25(6-4-20)19(26)27/h7-12H,3-6H2,1-2H3,(H,26,27).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid?
4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)-4-pyrimidin-5-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 91293933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).