N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine

C20H19N7 — CID 143712517

IUPACN-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(CN=[N+]=[N-])cc(CN(C)C)c3)ncc2c1
InChIInChI=1S/C20H19N7/c1-4-14-5-6-19-17(8-14)12-22-20(25-19)24-18-9-15(11-23-26-21)7-16(10-18)13-27(2)3/h1,5-10,12H,11,13H2,2-3H3,(H,22,24,25)
InChIKeyYCKPUTPEXQWVKA-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.23
Rot. Bonds6

About N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine

N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine (PubChem CID 143712517) has the molecular formula C20H19N7 and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine
PubChem CID143712517
Molecular FormulaC20H19N7
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC NameN-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(CN=[N+]=[N-])cc(CN(C)C)c3)ncc2c1
InChIInChI=1S/C20H19N7/c1-4-14-5-6-19-17(8-14)12-22-20(25-19)24-18-9-15(11-23-26-21)7-16(10-18)13-27(2)3/h1,5-10,12H,11,13H2,2-3H3,(H,22,24,25)
InChIKeyYCKPUTPEXQWVKA-UHFFFAOYSA-N
XLogP4.23
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine?
The IUPAC name of N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine (CID 143712517) is N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine.
What is the SMILES notation for N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine?
The canonical SMILES for N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine is C#Cc1ccc2nc(Nc3cc(CN=[N+]=[N-])cc(CN(C)C)c3)ncc2c1.
What is the InChIKey of N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine?
The InChIKey is YCKPUTPEXQWVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7/c1-4-14-5-6-19-17(8-14)12-22-20(25-19)24-18-9-15(11-23-26-21)7-16(10-18)13-27(2)3/h1,5-10,12H,11,13H2,2-3H3,(H,22,24,25).
What are the key properties of N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine?
N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine has a molecular weight of 357.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azidomethyl)-5-[(dimethylamino)methyl]phenyl]-6-ethynylquinazolin-2-amine is sourced from PubChem (CID 143712517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).