6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one

C16H16ClN3O2 — CID 141170464

IUPAC6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one
SMILESCC1(C)CC=CC(Nc2nc3ccc(Cl)cc3c(=O)[nH]2)=C1O
InChIInChI=1S/C16H16ClN3O2/c1-16(2)7-3-4-12(13(16)21)19-15-18-11-6-5-9(17)8-10(11)14(22)20-15/h3-6,8,21H,7H2,1-2H3,(H2,18,19,20,22)
InChIKeySBSTYVBQLPHKFW-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.74
Rot. Bonds2

About 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one

6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one (PubChem CID 141170464) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one
PubChem CID141170464
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one
SMILESCC1(C)CC=CC(Nc2nc3ccc(Cl)cc3c(=O)[nH]2)=C1O
InChIInChI=1S/C16H16ClN3O2/c1-16(2)7-3-4-12(13(16)21)19-15-18-11-6-5-9(17)8-10(11)14(22)20-15/h3-6,8,21H,7H2,1-2H3,(H2,18,19,20,22)
InChIKeySBSTYVBQLPHKFW-UHFFFAOYSA-N
XLogP3.74
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one (CID 141170464) is 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one is CC1(C)CC=CC(Nc2nc3ccc(Cl)cc3c(=O)[nH]2)=C1O.
What is the InChIKey of 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one?
The InChIKey is SBSTYVBQLPHKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-16(2)7-3-4-12(13(16)21)19-15-18-11-6-5-9(17)8-10(11)14(22)20-15/h3-6,8,21H,7H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one?
6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one has a molecular weight of 317.78 g/mol, XLogP of 3.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2-hydroxy-3,3-dimethylcyclohexa-1,5-dien-1-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 141170464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).