3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide

C23H22N6O2 — CID 46881480

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C23H22N6O2/c1-29(2)22(30)14-4-6-20-15(9-14)10-16(12-31-20)21-26-18-5-3-13(11-19(18)27-21)17-7-8-25-23(24)28-17/h3-9,11,16H,10,12H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyJOHJYTJJQLMGIG-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.02
Rot. Bonds3

About 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46881480) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46881480
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C23H22N6O2/c1-29(2)22(30)14-4-6-20-15(9-14)10-16(12-31-20)21-26-18-5-3-13(11-19(18)27-21)17-7-8-25-23(24)28-17/h3-9,11,16H,10,12H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyJOHJYTJJQLMGIG-UHFFFAOYSA-N
XLogP3.02
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide (CID 46881480) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is JOHJYTJJQLMGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-29(2)22(30)14-4-6-20-15(9-14)10-16(12-31-20)21-26-18-5-3-13(11-19(18)27-21)17-7-8-25-23(24)28-17/h3-9,11,16H,10,12H2,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46881480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).