4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide

C20H17N9O2 — CID 135855766

IUPAC4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C20H17N9O2/c1-2-9-29(11-12-3-8-16-15(10-12)18(31)23-19(21)22-16)14-6-4-13(5-7-14)17(30)24-20-25-27-28-26-20/h1,3-8,10H,9,11H2,(H3,21,22,23,31)(H2,24,25,26,27,28,30)
InChIKeyYLOXFZIXTNQOPO-UHFFFAOYSA-N
MW415.42 g/mol
LogP0.91
Rot. Bonds6

About 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide

4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 135855766) has the molecular formula C20H17N9O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID135855766
Molecular FormulaC20H17N9O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C20H17N9O2/c1-2-9-29(11-12-3-8-16-15(10-12)18(31)23-19(21)22-16)14-6-4-13(5-7-14)17(30)24-20-25-27-28-26-20/h1,3-8,10H,9,11H2,(H3,21,22,23,31)(H2,24,25,26,27,28,30)
InChIKeyYLOXFZIXTNQOPO-UHFFFAOYSA-N
XLogP0.91
TPSA158.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-6-({prop-2-ynyl-[4-(2,2,2-trifluoro-acetyl)-phenyl]-amino}-methyl)-3H-quinazolin-4-one
CID 135855761
4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135855764
6-[[(4-acetylphenyl)-2-propynylamino]methyl]-2-amino-4(3H)-quinazolinone
CID 135855765
4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzonitrile
CID 135855753
6-methyl-3-(1H-tetrazol-5-yl)-4(3H)-quinazolinone
CID 13267899
2-amino-6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
CID 135855768
11H-Pyrido(2,1-b)quinazoline-2-carboxamide, 8-(1-methylethyl)-11-oxo-N-1H-tetrazol-5-yl-
CID 3080005
N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]-2,2-dimethylpropanamide
CID 136428823
N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
CID 136705140
4-(2-Propynylamino)-N-1H-tetrazol-5-yl-benzamide
CID 14650033
4-[[(3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]-2-propyn-1-ylamino]benzoyl azide
CID 135503725
4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
CID 135855757

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide (CID 135855766) is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is YLOXFZIXTNQOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9O2/c1-2-9-29(11-12-3-8-16-15(10-12)18(31)23-19(21)22-16)14-6-4-13(5-7-14)17(30)24-20-25-27-28-26-20/h1,3-8,10H,9,11H2,(H3,21,22,23,31)(H2,24,25,26,27,28,30).
What are the key properties of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide?
4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 415.42 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 135855766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).