1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea

C19H21N7O — CID 154754410

About 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea

1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea (PubChem CID 154754410) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea.

Molecular Properties

• Compound Name: 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea
• PubChem CID: 154754410
• Molecular Formula: C19H21N7O
• Molecular Weight: 363.43 g/mol
• Exact Mass: 363.18
• IUPAC Name: 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea
• SMILES: CCc1ncc(NC(=O)Nc2ccc(Cc3nnc4n3CCC4)cc2)cn1
• InChI: InChI=1S/C19H21N7O/c1-2-16-20-11-15(12-21-16)23-19(27)22-14-7-5-13(6-8-14)10-18-25-24-17-4-3-9-26(17)18/h5-8,11-12H,2-4,9-10H2,1H3,(H2,22,23,27)
• InChIKey: XJJVHBIOWXTYAT-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.43
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea?

The IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea (CID 154754410) is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea.

What is the SMILES notation for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea?

The canonical SMILES for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea is CCc1ncc(NC(=O)Nc2ccc(Cc3nnc4n3CCC4)cc2)cn1.

What is the InChIKey of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea?

The InChIKey is XJJVHBIOWXTYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-2-16-20-11-15(12-21-16)23-19(27)22-14-7-5-13(6-8-14)10-18-25-24-17-4-3-9-26(17)18/h5-8,11-12H,2-4,9-10H2,1H3,(H2,22,23,27).

What are the key properties of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea?

1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea has a molecular weight of 363.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea is sourced from PubChem (CID 154754410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).