(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium

C17H18N3O+ — CID 135612861

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C17H17N3O/c1-12(13-7-3-2-4-8-13)18-11-16-19-15-10-6-5-9-14(15)17(21)20-16/h2-10,12,18H,11H2,1H3,(H,19,20,21)/p+1/t12-/m0/s1
InChIKeyRPQDFWLDFGGRKB-LBPRGKRZSA-O
MW280.35 g/mol
LogP1.75
Rot. Bonds4

About (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium

(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium (PubChem CID 135612861) has the molecular formula C17H18N3O+ and a molecular weight of 280.35 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
PubChem CID135612861
Molecular FormulaC17H18N3O+
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C17H17N3O/c1-12(13-7-3-2-4-8-13)18-11-16-19-15-10-6-5-9-14(15)17(21)20-16/h2-10,12,18H,11H2,1H3,(H,19,20,21)/p+1/t12-/m0/s1
InChIKeyRPQDFWLDFGGRKB-LBPRGKRZSA-O
XLogP1.75
TPSA62.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-naphthalen-1-ylethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809567
[(1S)-1-(furan-2-yl)ethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751338
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729617
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729615
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(1R)-1-phenylethyl]azanium
CID 135612855
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-[(1S)-1-phenylethyl]azanium
CID 135612853
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722510
2-(2-methylpentyl)-3H-quinazolin-4-one
CID 136798516
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 2714010
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium (CID 135612861) is (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+]Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is RPQDFWLDFGGRKB-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H17N3O/c1-12(13-7-3-2-4-8-13)18-11-16-19-15-10-6-5-9-14(15)17(21)20-16/h2-10,12,18H,11H2,1H3,(H,19,20,21)/p+1/t12-/m0/s1.
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium?
(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 280.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 135612861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).