6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine

C15H16N4O — CID 106370021

IUPAC6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine
SMILESCc1nc(CNc2ccc3cnccc3c2N)oc1C
InChIInChI=1S/C15H16N4O/c1-9-10(2)20-14(19-9)8-18-13-4-3-11-7-17-6-5-12(11)15(13)16/h3-7,18H,8,16H2,1-2H3
InChIKeyCPMCHNWHNKSIOD-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.03
Rot. Bonds3

About 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine

6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine (PubChem CID 106370021) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine
PubChem CID106370021
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine
SMILESCc1nc(CNc2ccc3cnccc3c2N)oc1C
InChIInChI=1S/C15H16N4O/c1-9-10(2)20-14(19-9)8-18-13-4-3-11-7-17-6-5-12(11)15(13)16/h3-7,18H,8,16H2,1-2H3
InChIKeyCPMCHNWHNKSIOD-UHFFFAOYSA-N
XLogP3.03
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 16068449
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CID 106369370
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CID 106369619
CID 106369619
CID 106369883
CID 106369883
CID 106387602
CID 106387602
CID 119046010
CID 119046010
CID 133401245
CID 133401245
CID 133401764
CID 133401764
CID 133518800
CID 133518800
CID 133519288
CID 133519288
CID 58022472
CID 58022472
CID 58024842
CID 58024842

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine?
The IUPAC name of 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine (CID 106370021) is 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine is Cc1nc(CNc2ccc3cnccc3c2N)oc1C.
What is the InChIKey of 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine?
The InChIKey is CPMCHNWHNKSIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-9-10(2)20-14(19-9)8-18-13-4-3-11-7-17-6-5-12(11)15(13)16/h3-7,18H,8,16H2,1-2H3.
What are the key properties of 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine?
6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine has a molecular weight of 268.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]isoquinoline-5,6-diamine is sourced from PubChem (CID 106370021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).