ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate

C12H14N4O2 — CID 66678407

IUPACethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)n(C)c1
InChIInChI=1S/C12H14N4O2/c1-3-18-11(17)8-6-10(16(2)7-8)9-4-5-14-12(13)15-9/h4-7H,3H2,1-2H3,(H2,13,14,15)
InChIKeyQFVANPHTAXSGGB-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.24
Rot. Bonds3

About ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate

ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate (PubChem CID 66678407) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate
PubChem CID66678407
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)n(C)c1
InChIInChI=1S/C12H14N4O2/c1-3-18-11(17)8-6-10(16(2)7-8)9-4-5-14-12(13)15-9/h4-7H,3H2,1-2H3,(H2,13,14,15)
InChIKeyQFVANPHTAXSGGB-UHFFFAOYSA-N
XLogP1.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-(2-methylpyrimidin-4-yl)pyrrole-3-carboxylate
CID 143781465
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
ethyl 5-(2-aminopyrimidin-4-yl)-2-(1-methylindol-3-yl)-1H-pyrrole-3-carboxylate
CID 68945170
ethyl 6-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylate;4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 68975422
ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate
CID 68947362
ethyl 4-(2-chloropyrimidin-4-yl)benzoate
CID 11065261
ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium
CID 145155892
ethyl 1,7-dimethylindole-5-carboxylate
CID 137376085
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-ethylpyrrole-3-carboxamide
CID 66571378
ethyl 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyridine-4-carboxylate
CID 108773601
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
ethane;ethyl 2-aminopyrimidine-5-carboxylate;ethyl 4-aminopyrimidine-2-carboxylate
CID 90860758

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate (CID 66678407) is ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccnc(N)n2)n(C)c1.
What is the InChIKey of ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate?
The InChIKey is QFVANPHTAXSGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-18-11(17)8-6-10(16(2)7-8)9-4-5-14-12(13)15-9/h4-7H,3H2,1-2H3,(H2,13,14,15).
What are the key properties of ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate?
ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminopyrimidin-4-yl)-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 66678407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).