6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one

C14H14N4O2 — CID 62747139

IUPAC6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1nccc(CNc2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C14H14N4O2/c1-9-15-5-4-11(17-9)7-16-10-2-3-13-12(6-10)18-14(19)8-20-13/h2-6,16H,7-8H2,1H3,(H,18,19)
InChIKeyWSCFOMQWQBCZTI-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.73
Rot. Bonds3

About 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 62747139) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID62747139
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1nccc(CNc2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C14H14N4O2/c1-9-15-5-4-11(17-9)7-16-10-2-3-13-12(6-10)18-14(19)8-20-13/h2-6,16H,7-8H2,1H3,(H,18,19)
InChIKeyWSCFOMQWQBCZTI-UHFFFAOYSA-N
XLogP1.73
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115761931
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
6-[(2-propylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114554836
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 62747139) is 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one is Cc1nccc(CNc2ccc3c(c2)NC(=O)CO3)n1.
What is the InChIKey of 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is WSCFOMQWQBCZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9-15-5-4-11(17-9)7-16-10-2-3-13-12(6-10)18-14(19)8-20-13/h2-6,16H,7-8H2,1H3,(H,18,19).
What are the key properties of 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 270.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62747139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).