2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine

C20H19N5O4 — CID 163509706

IUPAC2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
SMILESCC(C)c1nc(Cc2ccc([N+](=O)[O-])cc2)nc(Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H19N5O4/c1-13(2)20-22-18(11-14-3-7-16(8-4-14)24(26)27)21-19(23-20)12-15-5-9-17(10-6-15)25(28)29/h3-10,13H,11-12H2,1-2H3
InChIKeyDBQVALMLOFKUTG-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.99
Rot. Bonds7

About 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine

2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine (PubChem CID 163509706) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
PubChem CID163509706
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
SMILESCC(C)c1nc(Cc2ccc([N+](=O)[O-])cc2)nc(Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H19N5O4/c1-13(2)20-22-18(11-14-3-7-16(8-4-14)24(26)27)21-19(23-20)12-15-5-9-17(10-6-15)25(28)29/h3-10,13H,11-12H2,1-2H3
InChIKeyDBQVALMLOFKUTG-UHFFFAOYSA-N
XLogP3.99
TPSA124.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487081
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 174505277
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
1-[4-[6-ethyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83282880
4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine
CID 143084014
[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate
CID 87142261
cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 91633074
azane;1-ethyl-4-nitrobenzene
CID 19043225
2-[(4-nitrophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 14639127
2-[(4-nitrophenyl)methyl]pyrazine
CID 24786564
tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide
CID 25022002

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine?
The IUPAC name of 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine (CID 163509706) is 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine?
The canonical SMILES for 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine is CC(C)c1nc(Cc2ccc([N+](=O)[O-])cc2)nc(Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine?
The InChIKey is DBQVALMLOFKUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-13(2)20-22-18(11-14-3-7-16(8-4-14)24(26)27)21-19(23-20)12-15-5-9-17(10-6-15)25(28)29/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine?
2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine has a molecular weight of 393.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine is sourced from PubChem (CID 163509706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).