2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide

C25H22ClFN4O — CID 26347031

IUPAC2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
SMILESO=C(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1c(F)cccc1Cl
InChIInChI=1S/C25H22ClFN4O/c26-19-12-6-13-20(27)23(19)25(32)29-16-22-30-21-14-5-4-11-18(21)24(31-22)28-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14H,7,10,15-16H2,(H,29,32)(H,28,30,31)
InChIKeyFHOPYBYJBSHLCB-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.40
Rot. Bonds8

About 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide

2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide (PubChem CID 26347031) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
PubChem CID26347031
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC Name2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
SMILESO=C(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1c(F)cccc1Cl
InChIInChI=1S/C25H22ClFN4O/c26-19-12-6-13-20(27)23(19)25(32)29-16-22-30-21-14-5-4-11-18(21)24(31-22)28-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14H,7,10,15-16H2,(H,29,32)(H,28,30,31)
InChIKeyFHOPYBYJBSHLCB-UHFFFAOYSA-N
XLogP5.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
CID 42343690
N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-pyridin-2-ylacetamide
CID 42274485
(2S)-2-methoxy-2-phenyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]acetamide
CID 26401749
2-chloro-6-fluoro-N-(3-pyridin-3-ylpropyl)benzamide
CID 110400269
2-chloro-6-fluoro-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 110288651
2-N,4-N-bis(3-phenylpropyl)quinazoline-2,4-diamine
CID 23196584
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-6-fluorobenzamide
CID 108737631
2-chloro-N-[(3-chlorophenyl)methyl]-6-fluorobenzamide
CID 2679700
(4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
CID 42499579
2-chloro-6-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzamide
CID 90498490
2-bromo-6-fluoro-N-(3-phenylpropyl)benzamide
CID 115678122
5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81091399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide (CID 26347031) is 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide is O=C(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide?
The InChIKey is FHOPYBYJBSHLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c26-19-12-6-13-20(27)23(19)25(32)29-16-22-30-21-14-5-4-11-18(21)24(31-22)28-15-7-10-17-8-2-1-3-9-17/h1-6,8-9,11-14H,7,10,15-16H2,(H,29,32)(H,28,30,31).
What are the key properties of 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide?
2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide has a molecular weight of 448.93 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide is sourced from PubChem (CID 26347031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).