2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine

C15H17N3O — CID 86801188

IUPAC2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)OC(C)CN2Cc1cncnc1
InChIInChI=1S/C15H17N3O/c1-11-3-4-14-15(5-11)19-12(2)8-18(14)9-13-6-16-10-17-7-13/h3-7,10,12H,8-9H2,1-2H3
InChIKeyMSSVGJUEAICZQO-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.57
Rot. Bonds2

About 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine

2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 86801188) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID86801188
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)OC(C)CN2Cc1cncnc1
InChIInChI=1S/C15H17N3O/c1-11-3-4-14-15(5-11)19-12(2)8-18(14)9-13-6-16-10-17-7-13/h3-7,10,12H,8-9H2,1-2H3
InChIKeyMSSVGJUEAICZQO-UHFFFAOYSA-N
XLogP2.57
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 86801188) is 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is Cc1ccc2c(c1)OC(C)CN2Cc1cncnc1.
What is the InChIKey of 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MSSVGJUEAICZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-11-3-4-14-15(5-11)19-12(2)8-18(14)9-13-6-16-10-17-7-13/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 255.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 86801188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).