4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide

C13H15BrN4O — CID 54902024

IUPAC4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCc1ccnc(C)n1
InChIInChI=1S/C13H15BrN4O/c1-3-18-8-10(14)6-12(18)13(19)16-7-11-4-5-15-9(2)17-11/h4-6,8H,3,7H2,1-2H3,(H,16,19)
InChIKeyZZLFFTLLALVHGC-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.30
Rot. Bonds4

About 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide

4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 54902024) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID54902024
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCc1ccnc(C)n1
InChIInChI=1S/C13H15BrN4O/c1-3-18-8-10(14)6-12(18)13(19)16-7-11-4-5-15-9(2)17-11/h4-6,8H,3,7H2,1-2H3,(H,16,19)
InChIKeyZZLFFTLLALVHGC-UHFFFAOYSA-N
XLogP2.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide (CID 54902024) is 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCc1ccnc(C)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is ZZLFFTLLALVHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-3-18-8-10(14)6-12(18)13(19)16-7-11-4-5-15-9(2)17-11/h4-6,8H,3,7H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 54902024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).