1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone

C21H28N6O2 — CID 67476984

About 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone

1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone (PubChem CID 67476984) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone
• PubChem CID: 67476984
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone
• SMILES: CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2c(c1)N(C)CCO2
• InChI: InChI=1S/C21H28N6O2/c1-13(28)15-12-23-21(25-17-6-4-3-5-16(17)22)26-20(15)24-14-7-8-19-18(11-14)27(2)9-10-29-19/h7-8,11-12,16-17H,3-6,9-10,22H2,1-2H3,(H2,23,24,25,26)/t16-,17+/m0/s1
• InChIKey: OVYGCBOBCNIBBY-DLBZAZTESA-N
• XLogP: 2.93
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone?

The IUPAC name of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone (CID 67476984) is 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2c(c1)N(C)CCO2.

What is the InChIKey of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone?

The InChIKey is OVYGCBOBCNIBBY-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N6O2/c1-13(28)15-12-23-21(25-17-6-4-3-5-16(17)22)26-20(15)24-14-7-8-19-18(11-14)27(2)9-10-29-19/h7-8,11-12,16-17H,3-6,9-10,22H2,1-2H3,(H2,23,24,25,26)/t16-,17+/m0/s1.

What are the key properties of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone?

1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone has a molecular weight of 396.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 67476984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).