(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline

C20H17N3O2 — CID 129404329

IUPAC(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
SMILESO=[N+]([O-])c1cccc([C@@H]2Nc3ccccc3[C@H](c3ccccc3)N2)c1
InChIInChI=1S/C20H17N3O2/c24-23(25)16-10-6-9-15(13-16)20-21-18-12-5-4-11-17(18)19(22-20)14-7-2-1-3-8-14/h1-13,19-22H/t19-,20+/m0/s1
InChIKeyCEMPHSOTXGVDTB-VQTJNVASSA-N
MW331.38 g/mol
LogP4.40
Rot. Bonds3

About (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline

(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline (PubChem CID 129404329) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline.

Molecular Properties

Compound Name(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
PubChem CID129404329
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
SMILESO=[N+]([O-])c1cccc([C@@H]2Nc3ccccc3[C@H](c3ccccc3)N2)c1
InChIInChI=1S/C20H17N3O2/c24-23(25)16-10-6-9-15(13-16)20-21-18-12-5-4-11-17(18)19(22-20)14-7-2-1-3-8-14/h1-13,19-22H/t19-,20+/m0/s1
InChIKeyCEMPHSOTXGVDTB-VQTJNVASSA-N
XLogP4.40
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinazoline
CID 129404314
ethyl (2R,4S)-6-methyl-2,4-bis(3-nitrophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 97182765
(2R,4S)-2-(4-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 129404319
(3-nitrophenyl)cycloheptane
CID 142001294
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
1-(3-nitrophenyl)-3,3-diphenyl-1,2-dihydroindene
CID 135029071
1-cyclohex-2-en-1-yl-3-nitrobenzene
CID 101155835
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline?
The IUPAC name of (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline (CID 129404329) is (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline.
What is the SMILES notation for (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline?
The canonical SMILES for (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline is O=[N+]([O-])c1cccc([C@@H]2Nc3ccccc3[C@H](c3ccccc3)N2)c1.
What is the InChIKey of (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline?
The InChIKey is CEMPHSOTXGVDTB-VQTJNVASSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-23(25)16-10-6-9-15(13-16)20-21-18-12-5-4-11-17(18)19(22-20)14-7-2-1-3-8-14/h1-13,19-22H/t19-,20+/m0/s1.
What are the key properties of (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline?
(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline has a molecular weight of 331.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline is sourced from PubChem (CID 129404329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).