ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate

C16H20N4O2 — CID 4203643

IUPACethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNc2ccccn2)c1C
InChIInChI=1S/C16H20N4O2/c1-5-22-16(21)14-10(2)15(18-11(14)3)12(4)19-20-13-8-6-7-9-17-13/h6-9,18H,5H2,1-4H3,(H,17,20)
InChIKeyBLXYGTDIVONPMM-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate (PubChem CID 4203643) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
PubChem CID4203643
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Nameethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNc2ccccn2)c1C
InChIInChI=1S/C16H20N4O2/c1-5-22-16(21)14-10(2)15(18-11(14)3)12(4)19-20-13-8-6-7-9-17-13/h6-9,18H,5H2,1-4H3,(H,17,20)
InChIKeyBLXYGTDIVONPMM-UHFFFAOYSA-N
XLogP3.04
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3429475
ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135715909
ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5179469
ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135679785
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135771258
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135582456
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135582607
2-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenoxy]acetamide
CID 6217616
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate (CID 4203643) is ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(C)=NNc2ccccn2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is BLXYGTDIVONPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-5-22-16(21)14-10(2)15(18-11(14)3)12(4)19-20-13-8-6-7-9-17-13/h6-9,18H,5H2,1-4H3,(H,17,20).
What are the key properties of ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4203643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).