4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine

C17H20N6 — CID 146244080

IUPAC4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nccc(-n3cnc4ccccc43)n2)CC1
InChIInChI=1S/C17H20N6/c18-12-5-7-13(8-6-12)21-17-19-10-9-16(22-17)23-11-20-14-3-1-2-4-15(14)23/h1-4,9-13H,5-8,18H2,(H,19,21,22)
InChIKeyTXLFMPHIMIVQTB-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.50
Rot. Bonds3

About 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 146244080) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID146244080
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nccc(-n3cnc4ccccc43)n2)CC1
InChIInChI=1S/C17H20N6/c18-12-5-7-13(8-6-12)21-17-19-10-9-16(22-17)23-11-20-14-3-1-2-4-15(14)23/h1-4,9-13H,5-8,18H2,(H,19,21,22)
InChIKeyTXLFMPHIMIVQTB-UHFFFAOYSA-N
XLogP2.50
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 146244080) is 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2nccc(-n3cnc4ccccc43)n2)CC1.
What is the InChIKey of 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is TXLFMPHIMIVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c18-12-5-7-13(8-6-12)21-17-19-10-9-16(22-17)23-11-20-14-3-1-2-4-15(14)23/h1-4,9-13H,5-8,18H2,(H,19,21,22).
What are the key properties of 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 308.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 146244080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).