(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone

C16H16ClN3O2 — CID 102562706

IUPAC(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CC(C)Oc3c(Cl)cccc32)c(C)n1
InChIInChI=1S/C16H16ClN3O2/c1-9-8-20(14-6-4-5-13(17)15(14)22-9)16(21)12-7-18-11(3)19-10(12)2/h4-7,9H,8H2,1-3H3
InChIKeyZBUAIEKIRBAWMA-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.17
Rot. Bonds1

About (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone

(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone (PubChem CID 102562706) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone
PubChem CID102562706
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CC(C)Oc3c(Cl)cccc32)c(C)n1
InChIInChI=1S/C16H16ClN3O2/c1-9-8-20(14-6-4-5-13(17)15(14)22-9)16(21)12-7-18-11(3)19-10(12)2/h4-7,9H,8H2,1-3H3
InChIKeyZBUAIEKIRBAWMA-UHFFFAOYSA-N
XLogP3.17
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone (CID 102562706) is (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CC(C)Oc3c(Cl)cccc32)c(C)n1.
What is the InChIKey of (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone?
The InChIKey is ZBUAIEKIRBAWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-9-8-20(14-6-4-5-13(17)15(14)22-9)16(21)12-7-18-11(3)19-10(12)2/h4-7,9H,8H2,1-3H3.
What are the key properties of (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone?
(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone has a molecular weight of 317.78 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 102562706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).