2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C14H13ClFN3O — CID 136741513

IUPAC2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2cccc(Cl)c2F)nc2c1CCCC2
InChIInChI=1S/C14H13ClFN3O/c15-9-5-3-7-11(12(9)16)18-14-17-10-6-2-1-4-8(10)13(20)19-14/h3,5,7H,1-2,4,6H2,(H2,17,18,19,20)
InChIKeyASHVFWGTMZNZHO-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.18
Rot. Bonds2

About 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136741513) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136741513
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2cccc(Cl)c2F)nc2c1CCCC2
InChIInChI=1S/C14H13ClFN3O/c15-9-5-3-7-11(12(9)16)18-14-17-10-6-2-1-4-8(10)13(20)19-14/h3,5,7H,1-2,4,6H2,(H2,17,18,19,20)
InChIKeyASHVFWGTMZNZHO-UHFFFAOYSA-N
XLogP3.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611964
2-(naphthalen-1-ylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611977
2-(2-hydroxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611951
2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741476
2-(5-fluoro-2-methylanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741463
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965778
2-[(5-fluoro-2-pyridinyl)amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136741530
2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611937
2-(2-hydroxy-5-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611958
2-[4-(diethylamino)-2-methylanilino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779228
2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741458
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136741513) is 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(Nc2cccc(Cl)c2F)nc2c1CCCC2.
What is the InChIKey of 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is ASHVFWGTMZNZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c15-9-5-3-7-11(12(9)16)18-14-17-10-6-2-1-4-8(10)13(20)19-14/h3,5,7H,1-2,4,6H2,(H2,17,18,19,20).
What are the key properties of 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 293.73 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136741513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).