1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C20H21Cl2N7O3 — CID 171409483

About 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409483) has the molecular formula C20H21Cl2N7O3 and a molecular weight of 478.34 g/mol. Its IUPAC name is 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
• PubChem CID: 171409483
• Molecular Formula: C20H21Cl2N7O3
• Molecular Weight: 478.34 g/mol
• Exact Mass: 477.11
• IUPAC Name: 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
• SMILES: C[C@H](NC(=O)Nc1cc(OCC2CCOC2)c(Cl)cc1Cl)c1ncnn1-c1ncccn1
• InChI: InChI=1S/C20H21Cl2N7O3/c1-12(18-25-11-26-29(18)19-23-4-2-5-24-19)27-20(30)28-16-8-17(15(22)7-14(16)21)32-10-13-3-6-31-9-13/h2,4-5,7-8,11-13H,3,6,9-10H2,1H3,(H2,27,28,30)/t12-,13?/m0/s1
• InChIKey: XTNHVJQXTLUNKR-UEWDXFNNSA-N
• XLogP: 3.66
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.34
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The IUPAC name of 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409483) is 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

What is the SMILES notation for 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The canonical SMILES for 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)Nc1cc(OCC2CCOC2)c(Cl)cc1Cl)c1ncnn1-c1ncccn1.

What is the InChIKey of 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

The InChIKey is XTNHVJQXTLUNKR-UEWDXFNNSA-N. The full InChI is InChI=1S/C20H21Cl2N7O3/c1-12(18-25-11-26-29(18)19-23-4-2-5-24-19)27-20(30)28-16-8-17(15(22)7-14(16)21)32-10-13-3-6-31-9-13/h2,4-5,7-8,11-13H,3,6,9-10H2,1H3,(H2,27,28,30)/t12-,13?/m0/s1.

What are the key properties of 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?

1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 478.34 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).