1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane

C15H22N6O2 — CID 159345606

IUPAC1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane
SMILESCC.CNC(=O)Nc1ccc(N2CCOc3n[nH]c(N)c32)cc1
InChIInChI=1S/C13H16N6O2.C2H6/c1-15-13(20)16-8-2-4-9(5-3-8)19-6-7-21-12-10(19)11(14)17-18-12;1-2/h2-5H,6-7H2,1H3,(H3,14,17,18)(H2,15,16,20);1-2H3
InChIKeyLGRMHNVIAZTCQS-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.30
Rot. Bonds2

About 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane

1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane (PubChem CID 159345606) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane.

Molecular Properties

Compound Name1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane
PubChem CID159345606
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane
SMILESCC.CNC(=O)Nc1ccc(N2CCOc3n[nH]c(N)c32)cc1
InChIInChI=1S/C13H16N6O2.C2H6/c1-15-13(20)16-8-2-4-9(5-3-8)19-6-7-21-12-10(19)11(14)17-18-12;1-2/h2-5H,6-7H2,1H3,(H3,14,17,18)(H2,15,16,20);1-2H3
InChIKeyLGRMHNVIAZTCQS-UHFFFAOYSA-N
XLogP2.30
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea
CID 69469579
1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60545573
1-hexyl-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 60545931
N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110613748
1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea
CID 60545752
1,3-bis(4-trimethylsilylphenyl)urea
CID 591689
5-amino-3-[4-(3-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide
CID 121410148
1-methyl-3-[4-[(1-methylpiperidin-4-yl)amino]phenyl]urea
CID 43744340
1-(3-chlorophenyl)-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363575
N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrazine-2-carboxamide
CID 110668697
4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
1-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3-phenylurea
CID 90554045

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane?
The IUPAC name of 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane (CID 159345606) is 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane.
What is the SMILES notation for 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane?
The canonical SMILES for 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane is CC.CNC(=O)Nc1ccc(N2CCOc3n[nH]c(N)c32)cc1.
What is the InChIKey of 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane?
The InChIKey is LGRMHNVIAZTCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2.C2H6/c1-15-13(20)16-8-2-4-9(5-3-8)19-6-7-21-12-10(19)11(14)17-18-12;1-2/h2-5H,6-7H2,1H3,(H3,14,17,18)(H2,15,16,20);1-2H3.
What are the key properties of 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane?
1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane has a molecular weight of 318.38 g/mol, XLogP of 2.30, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-5,6-dihydro-2H-pyrazolo[3,4-b][1,4]oxazin-4-yl)phenyl]-3-methylurea;ethane is sourced from PubChem (CID 159345606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).