4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid

C20H16ClFN4O2 — CID 21104324

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCCC2
InChIInChI=1S/C20H16ClFN4O2/c21-11-5-6-15(22)13(9-11)19-24-16-4-2-1-3-12(16)18(26-19)25-17-7-8-23-10-14(17)20(27)28/h5-10H,1-4H2,(H,27,28)(H,23,24,25,26)
InChIKeyLRTBGJDWHZMSPN-UHFFFAOYSA-N
MW398.83 g/mol
LogP4.65
Rot. Bonds4

About 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid

4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 21104324) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID21104324
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCCC2
InChIInChI=1S/C20H16ClFN4O2/c21-11-5-6-15(22)13(9-11)19-24-16-4-2-1-3-12(16)18(26-19)25-17-7-8-23-10-14(17)20(27)28/h5-10H,1-4H2,(H,27,28)(H,23,24,25,26)
InChIKeyLRTBGJDWHZMSPN-UHFFFAOYSA-N
XLogP4.65
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid (CID 21104324) is 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid is O=C(O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCCC2.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is LRTBGJDWHZMSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c21-11-5-6-15(22)13(9-11)19-24-16-4-2-1-3-12(16)18(26-19)25-17-7-8-23-10-14(17)20(27)28/h5-10H,1-4H2,(H,27,28)(H,23,24,25,26).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid?
4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 398.83 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 21104324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).