5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline

C22H21ClFN3O — CID 141400266

IUPAC5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline
SMILESCc1ccc(OCc2ncccc2F)cc1N1Cc2c(Cl)cccc2N(C)C1
InChIInChI=1S/C22H21ClFN3O/c1-15-8-9-16(28-13-20-19(24)6-4-10-25-20)11-22(15)27-12-17-18(23)5-3-7-21(17)26(2)14-27/h3-11H,12-14H2,1-2H3
InChIKeyVJBMNGSGUDMKPE-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.18
Rot. Bonds4

About 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline

5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline (PubChem CID 141400266) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline.

Molecular Properties

Compound Name5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline
PubChem CID141400266
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline
SMILESCc1ccc(OCc2ncccc2F)cc1N1Cc2c(Cl)cccc2N(C)C1
InChIInChI=1S/C22H21ClFN3O/c1-15-8-9-16(28-13-20-19(24)6-4-10-25-20)11-22(15)27-12-17-18(23)5-3-7-21(17)26(2)14-27/h3-11H,12-14H2,1-2H3
InChIKeyVJBMNGSGUDMKPE-UHFFFAOYSA-N
XLogP5.18
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline?
The IUPAC name of 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline (CID 141400266) is 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline.
What is the SMILES notation for 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline?
The canonical SMILES for 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline is Cc1ccc(OCc2ncccc2F)cc1N1Cc2c(Cl)cccc2N(C)C1.
What is the InChIKey of 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline?
The InChIKey is VJBMNGSGUDMKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-15-8-9-16(28-13-20-19(24)6-4-10-25-20)11-22(15)27-12-17-18(23)5-3-7-21(17)26(2)14-27/h3-11H,12-14H2,1-2H3.
What are the key properties of 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline?
5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline has a molecular weight of 397.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-1-methyl-2,4-dihydroquinazoline is sourced from PubChem (CID 141400266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).