N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine

C22H21FN4O — CID 142524896

IUPACN-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine
SMILESCN(CCOC1=CCCC=C1)c1nc(-c2cncc(F)c2)nc2ccccc12
InChIInChI=1S/C22H21FN4O/c1-27(11-12-28-18-7-3-2-4-8-18)22-19-9-5-6-10-20(19)25-21(26-22)16-13-17(23)15-24-14-16/h3,5-10,13-15H,2,4,11-12H2,1H3
InChIKeyKTRJSUCRMQPJKE-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.52
Rot. Bonds6

About N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine

N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine (PubChem CID 142524896) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine
PubChem CID142524896
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC NameN-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine
SMILESCN(CCOC1=CCCC=C1)c1nc(-c2cncc(F)c2)nc2ccccc12
InChIInChI=1S/C22H21FN4O/c1-27(11-12-28-18-7-3-2-4-8-18)22-19-9-5-6-10-20(19)25-21(26-22)16-13-17(23)15-24-14-16/h3,5-10,13-15H,2,4,11-12H2,1H3
InChIKeyKTRJSUCRMQPJKE-UHFFFAOYSA-N
XLogP4.52
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine?
The IUPAC name of N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine (CID 142524896) is N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine.
What is the SMILES notation for N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine?
The canonical SMILES for N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine is CN(CCOC1=CCCC=C1)c1nc(-c2cncc(F)c2)nc2ccccc12.
What is the InChIKey of N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine?
The InChIKey is KTRJSUCRMQPJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-27(11-12-28-18-7-3-2-4-8-18)22-19-9-5-6-10-20(19)25-21(26-22)16-13-17(23)15-24-14-16/h3,5-10,13-15H,2,4,11-12H2,1H3.
What are the key properties of N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine?
N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine has a molecular weight of 376.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-1,5-dien-1-yloxyethyl)-2-(5-fluoro-3-pyridinyl)-N-methylquinazolin-4-amine is sourced from PubChem (CID 142524896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).