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

C18H20N6 — CID 3447536

IUPAC4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1C1CC1
InChIInChI=1S/C18H20N6/c1-10-9-13(11(2)23(10)12-7-8-12)16-21-17(19)22-18-20-14-5-3-4-6-15(14)24(16)18/h3-6,9,12,16H,7-8H2,1-2H3,(H3,19,20,21,22)
InChIKeyYJMBOHOITJWGCH-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.08
Rot. Bonds2

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

4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 3447536) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID3447536
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1C1CC1
InChIInChI=1S/C18H20N6/c1-10-9-13(11(2)23(10)12-7-8-12)16-21-17(19)22-18-20-14-5-3-4-6-15(14)24(16)18/h3-6,9,12,16H,7-8H2,1-2H3,(H3,19,20,21,22)
InChIKeyYJMBOHOITJWGCH-UHFFFAOYSA-N
XLogP3.08
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 3447536) is 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is Cc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1C1CC1.
What is the InChIKey of 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is YJMBOHOITJWGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-10-9-13(11(2)23(10)12-7-8-12)16-21-17(19)22-18-20-14-5-3-4-6-15(14)24(16)18/h3-6,9,12,16H,7-8H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 320.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 3447536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).