2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline

C17H17N5O2 — CID 135590682

IUPAC2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline
SMILESCN1CCN2C(=N1)c1ccccc1NC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O2/c1-20-10-11-21-16(12-6-8-13(9-7-12)22(23)24)18-15-5-3-2-4-14(15)17(21)19-20/h2-9,16,18H,10-11H2,1H3
InChIKeyCIEPFUYFERZKSI-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.63
Rot. Bonds2

About 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline

2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline (PubChem CID 135590682) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline.

Molecular Properties

Compound Name2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline
PubChem CID135590682
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline
SMILESCN1CCN2C(=N1)c1ccccc1NC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O2/c1-20-10-11-21-16(12-6-8-13(9-7-12)22(23)24)18-15-5-3-2-4-14(15)17(21)19-20/h2-9,16,18H,10-11H2,1H3
InChIKeyCIEPFUYFERZKSI-UHFFFAOYSA-N
XLogP2.63
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-3-cyclopropyl-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012085
5-(4-methoxyphenyl)-2,3,5,6-tetrahydroimidazo[1,2-c]quinazoline
CID 102307731
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
5-(4-nitrophenyl)-5,6-dihydrotetrazolo[1,5-c]quinazoline
CID 4522525
(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012010
(6R)-6-(4-nitrophenyl)-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 752491
6-phenyl-3,4,6,7-tetrahydro-2H-pyrimido[1,2-c]quinazoline
CID 154269156
2-(4-nitrophenyl)-4-phenyl-1,2-dihydroquinazoline
CID 132933614
2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 2888394
2-(4-methoxyphenyl)-1-methyl-3-(4-nitrophenyl)imidazolidine
CID 86073103
N-[2-(furan-3-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]-4-nitrobenzamide
CID 3537495
3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one
CID 10005101

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline?
The IUPAC name of 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline (CID 135590682) is 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline.
What is the SMILES notation for 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline?
The canonical SMILES for 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline is CN1CCN2C(=N1)c1ccccc1NC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline?
The InChIKey is CIEPFUYFERZKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-20-10-11-21-16(12-6-8-13(9-7-12)22(23)24)18-15-5-3-2-4-14(15)17(21)19-20/h2-9,16,18H,10-11H2,1H3.
What are the key properties of 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline?
2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline has a molecular weight of 323.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-nitrophenyl)-3,4,6,7-tetrahydro-[1,2,4]triazino[4,3-c]quinazoline is sourced from PubChem (CID 135590682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).