4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile

C16H20N6O2 — CID 118179420

About 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118179420) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 118179420
• Molecular Formula: C16H20N6O2
• Molecular Weight: 328.38 g/mol
• Exact Mass: 328.16
• IUPAC Name: 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile
• SMILES: CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2cnoc2)ncc1C#N
• InChI: InChI=1S/C16H20N6O2/c1-16(2)12(5-13(16)23)21-14-11(6-17)8-19-15(22-14)18-4-3-10-7-20-24-9-10/h7-9,12-13,23H,3-5H2,1-2H3,(H2,18,19,21,22)/t12-,13+/m1/s1
• InChIKey: NVVBTJWFBNQION-OLZOCXBDSA-N
• XLogP: 1.56
• TPSA: 119.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.38
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile (CID 118179420) is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile is CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2cnoc2)ncc1C#N.

What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is NVVBTJWFBNQION-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-16(2)12(5-13(16)23)21-14-11(6-17)8-19-15(22-14)18-4-3-10-7-20-24-9-10/h7-9,12-13,23H,3-5H2,1-2H3,(H2,18,19,21,22)/t12-,13+/m1/s1.

What are the key properties of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile?

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 328.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).