3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C22H33N5O2 — CID 70062541

IUPAC3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESNc1nccc(N2CCC(N3C(=O)OC4C(C5CCCCC5)CCCC43)CC2)n1
InChIInChI=1S/C22H33N5O2/c23-21-24-12-9-19(25-21)26-13-10-16(11-14-26)27-18-8-4-7-17(20(18)29-22(27)28)15-5-2-1-3-6-15/h9,12,15-18,20H,1-8,10-11,13-14H2,(H2,23,24,25)
InChIKeyPZJTZVDAJLUNNC-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.60
Rot. Bonds3

About 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 70062541) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID70062541
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESNc1nccc(N2CCC(N3C(=O)OC4C(C5CCCCC5)CCCC43)CC2)n1
InChIInChI=1S/C22H33N5O2/c23-21-24-12-9-19(25-21)26-13-10-16(11-14-26)27-18-8-4-7-17(20(18)29-22(27)28)15-5-2-1-3-6-15/h9,12,15-18,20H,1-8,10-11,13-14H2,(H2,23,24,25)
InChIKeyPZJTZVDAJLUNNC-UHFFFAOYSA-N
XLogP3.60
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 70062541) is 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is Nc1nccc(N2CCC(N3C(=O)OC4C(C5CCCCC5)CCCC43)CC2)n1.
What is the InChIKey of 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is PZJTZVDAJLUNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c23-21-24-12-9-19(25-21)26-13-10-16(11-14-26)27-18-8-4-7-17(20(18)29-22(27)28)15-5-2-1-3-6-15/h9,12,15-18,20H,1-8,10-11,13-14H2,(H2,23,24,25).
What are the key properties of 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 399.54 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 70062541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).