N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide

C20H17FN4O2 — CID 136705140

IUPACN-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
SMILESC#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2/c1-3-10-25(16-7-5-15(21)6-8-16)12-14-4-9-18-17(11-14)19(27)24-20(23-18)22-13(2)26/h1,4-9,11H,10,12H2,2H3,(H2,22,23,24,26,27)
InChIKeyLPOIMYNYSLBOSS-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.66
Rot. Bonds5

About N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide

N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide (PubChem CID 136705140) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
PubChem CID136705140
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC NameN-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
SMILESC#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2/c1-3-10-25(16-7-5-15(21)6-8-16)12-14-4-9-18-17(11-14)19(27)24-20(23-18)22-13(2)26/h1,4-9,11H,10,12H2,2H3,(H2,22,23,24,26,27)
InChIKeyLPOIMYNYSLBOSS-UHFFFAOYSA-N
XLogP2.66
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}quinazolin-4(3H)-one
CID 135446758
2-(3,5-dimethylanilino)-4(3H)-quinazolinone
CID 135439663
1-(3,3-Dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea
CID 166626191
N-(2,4-dimethylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 975079
3-amino-1-(4-methylphenyl)-1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol
CID 4859633
N-(2-fluorophenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4908980
5-cyano-2-[(1,4-dimethylpiperazin-2-ylidene)amino]-N-(3-fluorophenyl)benzamide
CID 71301449
5-cyano-2-[(1,4-dimethylpiperazin-2-ylidene)amino]-4-fluoro-N-phenylbenzamide
CID 71627322
N-Benzyl-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135430333
N-(3-Cyano-benzyl)-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzamide
CID 135485615
{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-acetic acid
CID 135543730
PD 130883
CID 135570463

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide?
The IUPAC name of N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide (CID 136705140) is N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide.
What is the SMILES notation for N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide?
The canonical SMILES for N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide is C#CCN(Cc1ccc2nc(NC(C)=O)[nH]c(=O)c2c1)c1ccc(F)cc1.
What is the InChIKey of N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide?
The InChIKey is LPOIMYNYSLBOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-3-10-25(16-7-5-15(21)6-8-16)12-14-4-9-18-17(11-14)19(27)24-20(23-18)22-13(2)26/h1,4-9,11H,10,12H2,2H3,(H2,22,23,24,26,27).
What are the key properties of N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide?
N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide has a molecular weight of 364.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-fluoro-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide is sourced from PubChem (CID 136705140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).