1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one

C26H25N3O — CID 165054459

IUPAC1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(-c2ccc3ncnc(NC(C)c4ccccc4)c3c2)cc1
InChIInChI=1S/C26H25N3O/c1-3-23(30)15-19-9-11-21(12-10-19)22-13-14-25-24(16-22)26(28-17-27-25)29-18(2)20-7-5-4-6-8-20/h4-14,16-18H,3,15H2,1-2H3,(H,27,28,29)
InChIKeyQELQSVQKXBXUNN-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.99
Rot. Bonds7

About 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one

1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one (PubChem CID 165054459) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one
PubChem CID165054459
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(-c2ccc3ncnc(NC(C)c4ccccc4)c3c2)cc1
InChIInChI=1S/C26H25N3O/c1-3-23(30)15-19-9-11-21(12-10-19)22-13-14-25-24(16-22)26(28-17-27-25)29-18(2)20-7-5-4-6-8-20/h4-14,16-18H,3,15H2,1-2H3,(H,27,28,29)
InChIKeyQELQSVQKXBXUNN-UHFFFAOYSA-N
XLogP5.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]pyridine-3-carboxylate
CID 164556584
6-(5-amino-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine
CID 164556375
N-methyl-6-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]pyrazine-2-carboxamide
CID 164556450
6-[5-(1-methyltriazol-4-yl)-3-pyridinyl]-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 164556578
N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
CID 164809130
2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid
CID 69235434
N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide
CID 72553944
3,5-dihydroxy-N-methoxy-6-[4-(1-phenylethylamino)quinazolin-6-yl]oxyhexanamide
CID 11590291
6-[4-(methylaminomethyl)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10155284
[4-(4-anilinoquinazolin-6-yl)-2-methoxyphenyl] 2-phenylacetate
CID 161446124
N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide
CID 68946084
6-phenyl-N-(1-phenylethyl)thieno[3,2-d]pyrimidin-4-amine
CID 18382769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one?
The IUPAC name of 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one (CID 165054459) is 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one.
What is the SMILES notation for 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one?
The canonical SMILES for 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one is CCC(=O)Cc1ccc(-c2ccc3ncnc(NC(C)c4ccccc4)c3c2)cc1.
What is the InChIKey of 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one?
The InChIKey is QELQSVQKXBXUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-3-23(30)15-19-9-11-21(12-10-19)22-13-14-25-24(16-22)26(28-17-27-25)29-18(2)20-7-5-4-6-8-20/h4-14,16-18H,3,15H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one?
1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one has a molecular weight of 395.51 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-phenylethylamino)quinazolin-6-yl]phenyl]butan-2-one is sourced from PubChem (CID 165054459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).