ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate

C18H18N4O2 — CID 68947362

IUPACethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1C
InChIInChI=1S/C18H18N4O2/c1-3-24-17(23)13-10-15(14-8-9-20-18(19)22-14)21-16(13)12-7-5-4-6-11(12)2/h4-10,21H,3H2,1-2H3,(H2,19,20,22)
InChIKeyNYTBXDMXEGZUIR-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.21
Rot. Bonds4

About ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate

ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 68947362) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID68947362
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Nameethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1C
InChIInChI=1S/C18H18N4O2/c1-3-24-17(23)13-10-15(14-8-9-20-18(19)22-14)21-16(13)12-7-5-4-6-11(12)2/h4-10,21H,3H2,1-2H3,(H2,19,20,22)
InChIKeyNYTBXDMXEGZUIR-UHFFFAOYSA-N
XLogP3.21
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate (CID 68947362) is ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1C.
What is the InChIKey of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is NYTBXDMXEGZUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-3-24-17(23)13-10-15(14-8-9-20-18(19)22-14)21-16(13)12-7-5-4-6-11(12)2/h4-10,21H,3H2,1-2H3,(H2,19,20,22).
What are the key properties of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 68947362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).