ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate

C12H15N3O2 — CID 169144514

IUPACethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate
SMILESCC.COC(=O)c1c[nH]c(-c2ncccn2)c1
InChIInChI=1S/C10H9N3O2.C2H6/c1-15-10(14)7-5-8(13-6-7)9-11-3-2-4-12-9;1-2/h2-6,13H,1H3;1-2H3
InChIKeyABVBAFPPHUENFK-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.28
Rot. Bonds2

About ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate

ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate (PubChem CID 169144514) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate
PubChem CID169144514
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nameethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate
SMILESCC.COC(=O)c1c[nH]c(-c2ncccn2)c1
InChIInChI=1S/C10H9N3O2.C2H6/c1-15-10(14)7-5-8(13-6-7)9-11-3-2-4-12-9;1-2/h2-6,13H,1H3;1-2H3
InChIKeyABVBAFPPHUENFK-UHFFFAOYSA-N
XLogP2.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate
CID 13121104
methyl 5-pyrimidin-2-yl-1,2-oxazole-3-carboxylate
CID 154791640
methyl 6-oxo-5-pyridin-3-yl-1H-pyridine-3-carboxylate
CID 46317623
methyl 5-nitro-1H-pyrrole-3-carboxylate
CID 44784920
methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate
CID 66974561
CID 70265363
CID 70265363
methyl 3-fluoro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 123135144
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 71433321
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate (CID 169144514) is ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate is CC.COC(=O)c1c[nH]c(-c2ncccn2)c1.
What is the InChIKey of ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate?
The InChIKey is ABVBAFPPHUENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.C2H6/c1-15-10(14)7-5-8(13-6-7)9-11-3-2-4-12-9;1-2/h2-6,13H,1H3;1-2H3.
What are the key properties of ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate?
ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 169144514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).