4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one

C22H29N7O — CID 137251064

About 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one

4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 137251064) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
• PubChem CID: 137251064
• Molecular Formula: C22H29N7O
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.24
• IUPAC Name: 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
• SMILES: CCc1cc(=O)[nH]c(-c2ccc(N3CCCN(Cc4cnn(CC)c4)CC3)nc2)n1
• InChI: InChI=1S/C22H29N7O/c1-3-19-12-21(30)26-22(25-19)18-6-7-20(23-14-18)28-9-5-8-27(10-11-28)15-17-13-24-29(4-2)16-17/h6-7,12-14,16H,3-5,8-11,15H2,1-2H3,(H,25,26,30)
• InChIKey: CVCXVNMCUZRGAN-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one?

The IUPAC name of 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one (CID 137251064) is 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one?

The canonical SMILES for 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(N3CCCN(Cc4cnn(CC)c4)CC3)nc2)n1.

What is the InChIKey of 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one?

The InChIKey is CVCXVNMCUZRGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-3-19-12-21(30)26-22(25-19)18-6-7-20(23-14-18)28-9-5-8-27(10-11-28)15-17-13-24-29(4-2)16-17/h6-7,12-14,16H,3-5,8-11,15H2,1-2H3,(H,25,26,30).

What are the key properties of 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one?

4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 407.52 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137251064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).