2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one

C18H15N5O3 — CID 135570463

IUPAC2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O3/c1-2-9-22(13-4-6-14(7-5-13)23(25)26)11-12-3-8-16-15(10-12)17(24)21-18(19)20-16/h1,3-8,10H,9,11H2,(H3,19,20,21,24)
InChIKeyMNUZJESDLXCPRG-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.05
Rot. Bonds5

About 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one

2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one (PubChem CID 135570463) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
PubChem CID135570463
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O3/c1-2-9-22(13-4-6-14(7-5-13)23(25)26)11-12-3-8-16-15(10-12)17(24)21-18(19)20-16/h1,3-8,10H,9,11H2,(H3,19,20,21,24)
InChIKeyMNUZJESDLXCPRG-UHFFFAOYSA-N
XLogP2.05
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-(3-nitro-benzyl)-benzamide
CID 135405036
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-(2-nitro-benzyl)-benzamide
CID 135539094
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-{[(2-Dimethylamino-ethyl)-methyl-amino]-methyl}-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-(3-nitro-benzyl)-benzamide
CID 135424029
4-[(2-Cyanomethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-(3-nitro-benzyl)-benzamide
CID 135426899
2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one
CID 135503923
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-(4-nitro-benzyl)-benzamide
CID 135517503
4-[(2-Dimethylaminomethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-(3-nitro-benzyl)-benzamide
CID 135531318
2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
CID 135536787
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-propyl-benzamide
CID 135503748

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one (CID 135570463) is 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
The InChIKey is MNUZJESDLXCPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-2-9-22(13-4-6-14(7-5-13)23(25)26)11-12-3-8-16-15(10-12)17(24)21-18(19)20-16/h1,3-8,10H,9,11H2,(H3,19,20,21,24).
What are the key properties of 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one?
2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one has a molecular weight of 349.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135570463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).