4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile

C20H25N5O — CID 159657573

About 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile (PubChem CID 159657573) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile
• PubChem CID: 159657573
• Molecular Formula: C20H25N5O
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.21
• IUPAC Name: 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile
• SMILES: Cc1cccc(CCCc2ncc(C#N)c(N[C@@H]3C[C@H](O)C3(C)C)n2)n1
• InChI: InChI=1S/C20H25N5O/c1-13-6-4-7-15(23-13)8-5-9-18-22-12-14(11-21)19(25-18)24-16-10-17(26)20(16,2)3/h4,6-7,12,16-17,26H,5,8-10H2,1-3H3,(H,22,24,25)/t16-,17+/m1/s1
• InChIKey: MSJGNHMKEFZYOD-SJORKVTESA-N
• XLogP: 2.80
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile (CID 159657573) is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile is Cc1cccc(CCCc2ncc(C#N)c(N[C@@H]3C[C@H](O)C3(C)C)n2)n1.

What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile?

The InChIKey is MSJGNHMKEFZYOD-SJORKVTESA-N. The full InChI is InChI=1S/C20H25N5O/c1-13-6-4-7-15(23-13)8-5-9-18-22-12-14(11-21)19(25-18)24-16-10-17(26)20(16,2)3/h4,6-7,12,16-17,26H,5,8-10H2,1-3H3,(H,22,24,25)/t16-,17+/m1/s1.

What are the key properties of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile?

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159657573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).