N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide

C16H17N5O3 — CID 50913947

IUPACN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC1(c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)COCC(N)=N1
InChIInChI=1S/C16H17N5O3/c1-16(9-24-8-13(17)19-16)10-3-2-4-11(7-10)18-15(23)12-5-6-14(22)21-20-12/h2-7H,8-9H2,1H3,(H2,17,19)(H,18,23)(H,21,22)
InChIKeyHERLEGFVQLSJDB-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.62
Rot. Bonds3

About N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 50913947) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID50913947
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC1(c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)COCC(N)=N1
InChIInChI=1S/C16H17N5O3/c1-16(9-24-8-13(17)19-16)10-3-2-4-11(7-10)18-15(23)12-5-6-14(22)21-20-12/h2-7H,8-9H2,1H3,(H2,17,19)(H,18,23)(H,21,22)
InChIKeyHERLEGFVQLSJDB-UHFFFAOYSA-N
XLogP0.62
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 50913947) is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide is CC1(c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)COCC(N)=N1.
What is the InChIKey of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is HERLEGFVQLSJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-16(9-24-8-13(17)19-16)10-3-2-4-11(7-10)18-15(23)12-5-6-14(22)21-20-12/h2-7H,8-9H2,1H3,(H2,17,19)(H,18,23)(H,21,22).
What are the key properties of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 50913947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).