1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one

C21H25ClN2O3 — CID 11315252

IUPAC1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one
SMILESCCC(CC)Oc1cc(C)nc2c1C(=O)OCN2c1c(C)cc(Cl)cc1C
InChIInChI=1S/C21H25ClN2O3/c1-6-16(7-2)27-17-10-14(5)23-20-18(17)21(25)26-11-24(20)19-12(3)8-15(22)9-13(19)4/h8-10,16H,6-7,11H2,1-5H3
InChIKeyHJYVOLRRIABQTI-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.49
Rot. Bonds5

About 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one

1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one (PubChem CID 11315252) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one
PubChem CID11315252
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one
SMILESCCC(CC)Oc1cc(C)nc2c1C(=O)OCN2c1c(C)cc(Cl)cc1C
InChIInChI=1S/C21H25ClN2O3/c1-6-16(7-2)27-17-10-14(5)23-20-18(17)21(25)26-11-24(20)19-12(3)8-15(22)9-13(19)4/h8-10,16H,6-7,11H2,1-5H3
InChIKeyHJYVOLRRIABQTI-UHFFFAOYSA-N
XLogP5.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one (CID 11315252) is 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one is CCC(CC)Oc1cc(C)nc2c1C(=O)OCN2c1c(C)cc(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one?
The InChIKey is HJYVOLRRIABQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-6-16(7-2)27-17-10-14(5)23-20-18(17)21(25)26-11-24(20)19-12(3)8-15(22)9-13(19)4/h8-10,16H,6-7,11H2,1-5H3.
What are the key properties of 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one?
1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one has a molecular weight of 388.90 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,6-dimethylphenyl)-7-methyl-5-pentan-3-yloxy-2H-pyrido[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 11315252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).