4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide

C15H14N10O — CID 15816439

IUPAC4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C15H14N10O/c1-25(10-4-2-8(3-5-10)14(26)23-24-18)7-9-6-19-13-11(20-9)12(16)21-15(17)22-13/h2-6H,7H2,1H3,(H4,16,17,19,21,22)
InChIKeyWKMYLFXUXKVFCX-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.67
Rot. Bonds4

About 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide (PubChem CID 15816439) has the molecular formula C15H14N10O and a molecular weight of 350.35 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
PubChem CID15816439
Molecular FormulaC15H14N10O
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C15H14N10O/c1-25(10-4-2-8(3-5-10)14(26)23-24-18)7-9-6-19-13-11(20-9)12(16)21-15(17)22-13/h2-6H,7H2,1H3,(H4,16,17,19,21,22)
InChIKeyWKMYLFXUXKVFCX-UHFFFAOYSA-N
XLogP1.67
TPSA172.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
CID 154981407
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
(2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid
CID 135801411
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(5-oxopentan-2-yl)benzamide
CID 91317272
(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 58102017
(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
CID 10766811
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2R)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]-6-methyl-5-oxoheptanoic acid
CID 158915180
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide (CID 15816439) is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N=[N+]=[N-])cc1.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide?
The InChIKey is WKMYLFXUXKVFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N10O/c1-25(10-4-2-8(3-5-10)14(26)23-24-18)7-9-6-19-13-11(20-9)12(16)21-15(17)22-13/h2-6H,7H2,1H3,(H4,16,17,19,21,22).
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide?
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide has a molecular weight of 350.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide is sourced from PubChem (CID 15816439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).