4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

C21H25N5O2 — CID 91899239

About 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 91899239) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 91899239
• Molecular Formula: C21H25N5O2
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.20
• IUPAC Name: 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
• SMILES: CCNc1ncc(CC)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
• InChI: InChI=1S/C21H25N5O2/c1-3-14-11-24-21(22-4-2)26-19(14)16-10-17(23-12-16)20(28)25-18(13-27)15-8-6-5-7-9-15/h5-12,18,23,27H,3-4,13H2,1-2H3,(H,25,28)(H,22,24,26)/t18-/m1/s1
• InChIKey: CTXJFTWZRLCIJZ-GOSISDBHSA-N
• XLogP: 2.93
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (CID 91899239) is 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is CCNc1ncc(CC)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1.

What is the InChIKey of 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?

The InChIKey is CTXJFTWZRLCIJZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-14-11-24-21(22-4-2)26-19(14)16-10-17(23-12-16)20(28)25-18(13-27)15-8-6-5-7-9-15/h5-12,18,23,27H,3-4,13H2,1-2H3,(H,25,28)(H,22,24,26)/t18-/m1/s1.

What are the key properties of 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?

4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).