1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine

C22H31N7O — CID 75446132

IUPAC1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine
SMILESCCN(CC)CCn1c(NCc2cnc(N3CCOCC3)nc2)nc2ccccc21
InChIInChI=1S/C22H31N7O/c1-3-27(4-2)9-10-29-20-8-6-5-7-19(20)26-22(29)25-17-18-15-23-21(24-16-18)28-11-13-30-14-12-28/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,25,26)
InChIKeyNTNBUTHIRFDKIR-UHFFFAOYSA-N
MW409.54 g/mol
LogP2.62
Rot. Bonds9

About 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine

1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine (PubChem CID 75446132) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine
PubChem CID75446132
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine
SMILESCCN(CC)CCn1c(NCc2cnc(N3CCOCC3)nc2)nc2ccccc21
InChIInChI=1S/C22H31N7O/c1-3-27(4-2)9-10-29-20-8-6-5-7-19(20)26-22(29)25-17-18-15-23-21(24-16-18)28-11-13-30-14-12-28/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,25,26)
InChIKeyNTNBUTHIRFDKIR-UHFFFAOYSA-N
XLogP2.62
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine?
The IUPAC name of 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine (CID 75446132) is 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine is CCN(CC)CCn1c(NCc2cnc(N3CCOCC3)nc2)nc2ccccc21.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine?
The InChIKey is NTNBUTHIRFDKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-3-27(4-2)9-10-29-20-8-6-5-7-19(20)26-22(29)25-17-18-15-23-21(24-16-18)28-11-13-30-14-12-28/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine?
1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine has a molecular weight of 409.54 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 75446132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).