8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid

C18H17ClN4O2 — CID 163362597

IUPAC8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid
SMILESO=C(O)C1N=C(c2ccc(N3CCCC3)nc2)Nc2c(Cl)cccc21
InChIInChI=1S/C18H17ClN4O2/c19-13-5-3-4-12-15(13)21-17(22-16(12)18(24)25)11-6-7-14(20-10-11)23-8-1-2-9-23/h3-7,10,16H,1-2,8-9H2,(H,21,22)(H,24,25)
InChIKeyXFCUVKRJVJJYHY-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.33
Rot. Bonds3

About 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid

8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid (PubChem CID 163362597) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid.

Molecular Properties

Compound Name8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid
PubChem CID163362597
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid
SMILESO=C(O)C1N=C(c2ccc(N3CCCC3)nc2)Nc2c(Cl)cccc21
InChIInChI=1S/C18H17ClN4O2/c19-13-5-3-4-12-15(13)21-17(22-16(12)18(24)25)11-6-7-14(20-10-11)23-8-1-2-9-23/h3-7,10,16H,1-2,8-9H2,(H,21,22)(H,24,25)
InChIKeyXFCUVKRJVJJYHY-UHFFFAOYSA-N
XLogP3.33
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid?
The IUPAC name of 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid (CID 163362597) is 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid.
What is the SMILES notation for 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid?
The canonical SMILES for 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid is O=C(O)C1N=C(c2ccc(N3CCCC3)nc2)Nc2c(Cl)cccc21.
What is the InChIKey of 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid?
The InChIKey is XFCUVKRJVJJYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-13-5-3-4-12-15(13)21-17(22-16(12)18(24)25)11-6-7-14(20-10-11)23-8-1-2-9-23/h3-7,10,16H,1-2,8-9H2,(H,21,22)(H,24,25).
What are the key properties of 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid?
8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid has a molecular weight of 356.81 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-dihydroquinazoline-4-carboxylic acid is sourced from PubChem (CID 163362597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).