4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

C12H14N4O2 — CID 22713585

IUPAC4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCCNc1ncc(C)c(-c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C12H14N4O2/c1-3-13-12-15-5-7(2)10(16-12)8-4-9(11(17)18)14-6-8/h4-6,14H,3H2,1-2H3,(H,17,18)(H,13,15,16)
InChIKeyZTPYECCFABYBHC-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.91
Rot. Bonds4

About 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 22713585) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID22713585
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCCNc1ncc(C)c(-c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C12H14N4O2/c1-3-13-12-15-5-7(2)10(16-12)8-4-9(11(17)18)14-6-8/h4-6,14H,3H2,1-2H3,(H,17,18)(H,13,15,16)
InChIKeyZTPYECCFABYBHC-UHFFFAOYSA-N
XLogP1.91
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 22713585) is 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is CCNc1ncc(C)c(-c2c[nH]c(C(=O)O)c2)n1.
What is the InChIKey of 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZTPYECCFABYBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-13-12-15-5-7(2)10(16-12)8-4-9(11(17)18)14-6-8/h4-6,14H,3H2,1-2H3,(H,17,18)(H,13,15,16).
What are the key properties of 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22713585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).