1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

C18H27N5O2 — CID 99856964

About 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (PubChem CID 99856964) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
• PubChem CID: 99856964
• Molecular Formula: C18H27N5O2
• Molecular Weight: 345.45 g/mol
• Exact Mass: 345.22
• IUPAC Name: 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
• SMILES: COc1cnccc1[C@@H](C)NC(=O)N[C@@H](C)Cc1c(C)nn(C)c1C
• InChI: InChI=1S/C18H27N5O2/c1-11(9-16-13(3)22-23(5)14(16)4)20-18(24)21-12(2)15-7-8-19-10-17(15)25-6/h7-8,10-12H,9H2,1-6H3,(H2,20,21,24)/t11-,12+/m0/s1
• InChIKey: JKVXOSOORWDXDM-NWDGAFQWSA-N
• XLogP: 2.43
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.45
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?

The IUPAC name of 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (CID 99856964) is 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?

The canonical SMILES for 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is COc1cnccc1[C@@H](C)NC(=O)N[C@@H](C)Cc1c(C)nn(C)c1C.

What is the InChIKey of 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?

The InChIKey is JKVXOSOORWDXDM-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-11(9-16-13(3)22-23(5)14(16)4)20-18(24)21-12(2)15-7-8-19-10-17(15)25-6/h7-8,10-12H,9H2,1-6H3,(H2,20,21,24)/t11-,12+/m0/s1.

What are the key properties of 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?

1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea has a molecular weight of 345.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is sourced from PubChem (CID 99856964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).