1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one

C16H19N3O3 — CID 68983666

IUPAC1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one
SMILESCCC(=O)C1=CC(C)(Oc2ccc3c(c2)OCCN3)N=CN1
InChIInChI=1S/C16H19N3O3/c1-3-14(20)13-9-16(2,19-10-18-13)22-11-4-5-12-15(8-11)21-7-6-17-12/h4-5,8-10,17H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyGZBUPWUDXSDRHB-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.08
Rot. Bonds4

About 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one

1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one (PubChem CID 68983666) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one
PubChem CID68983666
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one
SMILESCCC(=O)C1=CC(C)(Oc2ccc3c(c2)OCCN3)N=CN1
InChIInChI=1S/C16H19N3O3/c1-3-14(20)13-9-16(2,19-10-18-13)22-11-4-5-12-15(8-11)21-7-6-17-12/h4-5,8-10,17H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyGZBUPWUDXSDRHB-UHFFFAOYSA-N
XLogP2.08
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one (CID 68983666) is 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one is CCC(=O)C1=CC(C)(Oc2ccc3c(c2)OCCN3)N=CN1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one?
The InChIKey is GZBUPWUDXSDRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-14(20)13-9-16(2,19-10-18-13)22-11-4-5-12-15(8-11)21-7-6-17-12/h4-5,8-10,17H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one?
1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one has a molecular weight of 301.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yloxy)-4-methyl-1H-pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 68983666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).