N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine

C22H28N4O2 — CID 44591263

About N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine

N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine (PubChem CID 44591263) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 44591263
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine
• SMILES: c1ccc2c(c1)OC[C@H](CCN1CCCC(c3ccnc(NC4CC4)n3)C1)O2
• InChI: InChI=1S/C22H28N4O2/c1-2-6-21-20(5-1)27-15-18(28-21)10-13-26-12-3-4-16(14-26)19-9-11-23-22(25-19)24-17-7-8-17/h1-2,5-6,9,11,16-18H,3-4,7-8,10,12-15H2,(H,23,24,25)/t16?,18-/m0/s1
• InChIKey: VXCQRJMZNAHDSU-DAFXYXGESA-N
• XLogP: 3.46
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine (CID 44591263) is N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine is c1ccc2c(c1)OC[C@H](CCN1CCCC(c3ccnc(NC4CC4)n3)C1)O2.

What is the InChIKey of N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is VXCQRJMZNAHDSU-DAFXYXGESA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-6-21-20(5-1)27-15-18(28-21)10-13-26-12-3-4-16(14-26)19-9-11-23-22(25-19)24-17-7-8-17/h1-2,5-6,9,11,16-18H,3-4,7-8,10,12-15H2,(H,23,24,25)/t16?,18-/m0/s1.

What are the key properties of N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine?

N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 380.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[1-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 44591263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).