ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H19ClN4O2 — CID 10406873

IUPACethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1C
InChIInChI=1S/C19H19ClN4O2/c1-4-26-18(25)17-11(2)16(12(3)22-17)15-8-9-21-19(24-15)23-14-7-5-6-13(20)10-14/h5-10,22H,4H2,1-3H3,(H,21,23,24)
InChIKeyZBYSPOPZNQMZMV-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.66
Rot. Bonds5

About ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 10406873) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID10406873
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Nameethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1C
InChIInChI=1S/C19H19ClN4O2/c1-4-26-18(25)17-11(2)16(12(3)22-17)15-8-9-21-19(24-15)23-14-7-5-6-13(20)10-14/h5-10,22H,4H2,1-3H3,(H,21,23,24)
InChIKeyZBYSPOPZNQMZMV-UHFFFAOYSA-N
XLogP4.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 10406873) is ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1C.
What is the InChIKey of ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZBYSPOPZNQMZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-4-26-18(25)17-11(2)16(12(3)22-17)15-8-9-21-19(24-15)23-14-7-5-6-13(20)10-14/h5-10,22H,4H2,1-3H3,(H,21,23,24).
What are the key properties of ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10406873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).