N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C23H28N6O3 — CID 69348595

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCN(c3cc(C)nc(-n4ccnc4)n3)C2)cc1OC
InChIInChI=1S/C23H28N6O3/c1-15-11-21(27-23(25-15)29-10-8-24-14-29)28-9-7-18(13-28)22(30)26-16(2)17-5-6-19(31-3)20(12-17)32-4/h5-6,8,10-12,14,16,18H,7,9,13H2,1-4H3,(H,26,30)
InChIKeyOANBZJCWYBDXQK-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.69
Rot. Bonds7

About N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 69348595) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID69348595
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CCN(c3cc(C)nc(-n4ccnc4)n3)C2)cc1OC
InChIInChI=1S/C23H28N6O3/c1-15-11-21(27-23(25-15)29-10-8-24-14-29)28-9-7-18(13-28)22(30)26-16(2)17-5-6-19(31-3)20(12-17)32-4/h5-6,8,10-12,14,16,18H,7,9,13H2,1-4H3,(H,26,30)
InChIKeyOANBZJCWYBDXQK-UHFFFAOYSA-N
XLogP2.69
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 69348595) is N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide is COc1ccc(C(C)NC(=O)C2CCN(c3cc(C)nc(-n4ccnc4)n3)C2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is OANBZJCWYBDXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-11-21(27-23(25-15)29-10-8-24-14-29)28-9-7-18(13-28)22(30)26-16(2)17-5-6-19(31-3)20(12-17)32-4/h5-6,8,10-12,14,16,18H,7,9,13H2,1-4H3,(H,26,30).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 69348595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).