methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

C21H21N5O2 — CID 129315632

IUPACmethyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cncc(-c3ccnc(-c4nc(C)c(C)[nH]4)c3)c2)C1
InChIInChI=1S/C21H21N5O2/c1-13-14(2)25-20(24-13)19-9-15(4-6-23-19)17-8-18(11-22-10-17)16-5-7-26(12-16)21(27)28-3/h4-6,8-11H,7,12H2,1-3H3,(H,24,25)
InChIKeyCFRQYDSWWGBBEA-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.62
Rot. Bonds3

About methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 129315632) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID129315632
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Namemethyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cncc(-c3ccnc(-c4nc(C)c(C)[nH]4)c3)c2)C1
InChIInChI=1S/C21H21N5O2/c1-13-14(2)25-20(24-13)19-9-15(4-6-23-19)17-8-18(11-22-10-17)16-5-7-26(12-16)21(27)28-3/h4-6,8-11H,7,12H2,1-3H3,(H,24,25)
InChIKeyCFRQYDSWWGBBEA-UHFFFAOYSA-N
XLogP3.62
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (CID 129315632) is methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1CC=C(c2cncc(-c3ccnc(-c4nc(C)c(C)[nH]4)c3)c2)C1.
What is the InChIKey of methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is CFRQYDSWWGBBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-14(2)25-20(24-13)19-9-15(4-6-23-19)17-8-18(11-22-10-17)16-5-7-26(12-16)21(27)28-3/h4-6,8-11H,7,12H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 129315632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).