2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine

C18H19N5O — CID 166271427

IUPAC2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
SMILESCc1nc2c([nH]1)CC(Nc1nccc(Oc3ccccc3)n1)CC2
InChIInChI=1S/C18H19N5O/c1-12-20-15-8-7-13(11-16(15)21-12)22-18-19-10-9-17(23-18)24-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11H2,1H3,(H,20,21)(H,19,22,23)
InChIKeyREIDIYIFIWPMBK-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.27
Rot. Bonds4

About 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine

2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine (PubChem CID 166271427) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
PubChem CID166271427
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
SMILESCc1nc2c([nH]1)CC(Nc1nccc(Oc3ccccc3)n1)CC2
InChIInChI=1S/C18H19N5O/c1-12-20-15-8-7-13(11-16(15)21-12)22-18-19-10-9-17(23-18)24-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11H2,1H3,(H,20,21)(H,19,22,23)
InChIKeyREIDIYIFIWPMBK-UHFFFAOYSA-N
XLogP3.27
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine?
The IUPAC name of 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine (CID 166271427) is 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine?
The canonical SMILES for 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine is Cc1nc2c([nH]1)CC(Nc1nccc(Oc3ccccc3)n1)CC2.
What is the InChIKey of 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine?
The InChIKey is REIDIYIFIWPMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12-20-15-8-7-13(11-16(15)21-12)22-18-19-10-9-17(23-18)24-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11H2,1H3,(H,20,21)(H,19,22,23).
What are the key properties of 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine?
2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine has a molecular weight of 321.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-phenoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine is sourced from PubChem (CID 166271427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).