4-(nitromethyl)-2,3-diphenyl-4H-quinazoline

C21H17N3O2 — CID 135070641

IUPAC4-(nitromethyl)-2,3-diphenyl-4H-quinazoline
SMILESO=[N+]([O-])CC1c2ccccc2N=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H17N3O2/c25-23(26)15-20-18-13-7-8-14-19(18)22-21(16-9-3-1-4-10-16)24(20)17-11-5-2-6-12-17/h1-14,20H,15H2
InChIKeyQHGJLHDDQAZKEC-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.60
Rot. Bonds4

About 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline

4-(nitromethyl)-2,3-diphenyl-4H-quinazoline (PubChem CID 135070641) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline.

Molecular Properties

Compound Name4-(nitromethyl)-2,3-diphenyl-4H-quinazoline
PubChem CID135070641
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name4-(nitromethyl)-2,3-diphenyl-4H-quinazoline
SMILESO=[N+]([O-])CC1c2ccccc2N=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H17N3O2/c25-23(26)15-20-18-13-7-8-14-19(18)22-21(16-9-3-1-4-10-16)24(20)17-11-5-2-6-12-17/h1-14,20H,15H2
InChIKeyQHGJLHDDQAZKEC-UHFFFAOYSA-N
XLogP4.60
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
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-(furan-2-yl)-4-(nitromethyl)-3-phenyl-4H-quinazoline
CID 135070380
7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline
CID 127041461
4-chloro-3-methyl-2-phenyl-4H-quinazoline
CID 145198761
4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline
CID 72701311
(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline
CID 92856475
(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline
CID 102393345
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 102280738
N-benzyl-2,4,5-triphenyl-3H-1,2,4-triazol-3-amine
CID 15309032
1-[(4S,5R)-1-(4-nitrophenyl)-2-phenyl-5-piperidin-1-yl-4,5-dihydroimidazol-4-yl]piperidine
CID 92569436
3-nitro-3H-indazole
CID 173392250
3,3-dimethyl-1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-2-one
CID 71540433

Frequently Asked Questions

What is the IUPAC name of 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline?
The IUPAC name of 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline (CID 135070641) is 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline.
What is the SMILES notation for 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline?
The canonical SMILES for 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline is O=[N+]([O-])CC1c2ccccc2N=C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline?
The InChIKey is QHGJLHDDQAZKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-23(26)15-20-18-13-7-8-14-19(18)22-21(16-9-3-1-4-10-16)24(20)17-11-5-2-6-12-17/h1-14,20H,15H2.
What are the key properties of 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline?
4-(nitromethyl)-2,3-diphenyl-4H-quinazoline has a molecular weight of 343.39 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(nitromethyl)-2,3-diphenyl-4H-quinazoline is sourced from PubChem (CID 135070641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).