4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C25H21N7O — CID 5019552

IUPAC4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2N=C(N)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H21N7O/c1-33-18-13-11-16(12-14-18)22-19(15-31(30-22)17-7-3-2-4-8-17)23-28-24(26)29-25-27-20-9-5-6-10-21(20)32(23)25/h2-15,23H,1H3,(H3,26,27,28,29)
InChIKeyPPVBNRDZNHCFMM-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.18
Rot. Bonds4

About 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 5019552) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID5019552
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2N=C(N)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H21N7O/c1-33-18-13-11-16(12-14-18)22-19(15-31(30-22)17-7-3-2-4-8-17)23-28-24(26)29-25-27-20-9-5-6-10-21(20)32(23)25/h2-15,23H,1H3,(H3,26,27,28,29)
InChIKeyPPVBNRDZNHCFMM-UHFFFAOYSA-N
XLogP4.18
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135569828
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
(4S)-4-(5-methoxy-1-methylindol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135831057
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 2366893
4-(8-methoxynaphthalen-1-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4979744
2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-ethoxyphenol
CID 135799493
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
(4R)-4-(4-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136911305
3-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 172717363
(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 27315339

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 5019552) is 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is COc1ccc(-c2nn(-c3ccccc3)cc2C2N=C(N)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is PPVBNRDZNHCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c1-33-18-13-11-16(12-14-18)22-19(15-31(30-22)17-7-3-2-4-8-17)23-28-24(26)29-25-27-20-9-5-6-10-21(20)32(23)25/h2-15,23H,1H3,(H3,26,27,28,29).
What are the key properties of 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 435.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 5019552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).