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

C19H17N7O — CID 135439792

IUPAC4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCOc1ccc(-c2[nH]ncc2C2N=C(N)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C19H17N7O/c1-27-12-8-6-11(7-9-12)16-13(10-21-25-16)17-23-18(20)24-19-22-14-4-2-3-5-15(14)26(17)19/h2-10,17H,1H3,(H,21,25)(H3,20,22,23,24)
InChIKeyKMCLMNZOPNBQFB-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.72
Rot. Bonds3

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

4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 135439792) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID135439792
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCOc1ccc(-c2[nH]ncc2C2N=C(N)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C19H17N7O/c1-27-12-8-6-11(7-9-12)16-13(10-21-25-16)17-23-18(20)24-19-22-14-4-2-3-5-15(14)26(17)19/h2-10,17H,1H3,(H,21,25)(H3,20,22,23,24)
InChIKeyKMCLMNZOPNBQFB-UHFFFAOYSA-N
XLogP2.72
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 135439792) is 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is COc1ccc(-c2[nH]ncc2C2N=C(N)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is KMCLMNZOPNBQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-27-12-8-6-11(7-9-12)16-13(10-21-25-16)17-23-18(20)24-19-22-14-4-2-3-5-15(14)26(17)19/h2-10,17H,1H3,(H,21,25)(H3,20,22,23,24).
What are the key properties of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 359.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 135439792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).