4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C16H17N3O2 — CID 81424548

IUPAC4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCc1nc(Cc2cccnc2)nc2c1CC(C(=O)O)CC2
InChIInChI=1S/C16H17N3O2/c1-10-13-8-12(16(20)21)4-5-14(13)19-15(18-10)7-11-3-2-6-17-9-11/h2-3,6,9,12H,4-5,7-8H2,1H3,(H,20,21)
InChIKeyBLNHDXZBWOBRHZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.96
Rot. Bonds3

About 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81424548) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81424548
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCc1nc(Cc2cccnc2)nc2c1CC(C(=O)O)CC2
InChIInChI=1S/C16H17N3O2/c1-10-13-8-12(16(20)21)4-5-14(13)19-15(18-10)7-11-3-2-6-17-9-11/h2-3,6,9,12H,4-5,7-8H2,1H3,(H,20,21)
InChIKeyBLNHDXZBWOBRHZ-UHFFFAOYSA-N
XLogP1.96
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81424548) is 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is Cc1nc(Cc2cccnc2)nc2c1CC(C(=O)O)CC2.
What is the InChIKey of 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is BLNHDXZBWOBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-13-8-12(16(20)21)4-5-14(13)19-15(18-10)7-11-3-2-6-17-9-11/h2-3,6,9,12H,4-5,7-8H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81424548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).