6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C21H28N4O2 — CID 126941804

About 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126941804) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 126941804
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: O=c1cc(C2CC2)ncn1CC1CCN(Cc2nc3c(o2)CCCC3)CC1
• InChI: InChI=1S/C21H28N4O2/c26-21-11-18(16-5-6-16)22-14-25(21)12-15-7-9-24(10-8-15)13-20-23-17-3-1-2-4-19(17)27-20/h11,14-16H,1-10,12-13H2
• InChIKey: DYDCXOPBLOAEED-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 64.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The IUPAC name of 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126941804) is 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is O=c1cc(C2CC2)ncn1CC1CCN(Cc2nc3c(o2)CCCC3)CC1.

What is the InChIKey of 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?

The InChIKey is DYDCXOPBLOAEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-21-11-18(16-5-6-16)22-14-25(21)12-15-7-9-24(10-8-15)13-20-23-17-3-1-2-4-19(17)27-20/h11,14-16H,1-10,12-13H2.

What are the key properties of 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?

6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 368.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126941804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).