pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C24H32N2O2 — CID 23883952

IUPACpyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)Oc4ncccn4)CCCC3(C)C2CC1
InChIInChI=1S/C24H32N2O2/c1-16(2)17-7-9-19-18(15-17)8-10-20-23(19,3)11-5-12-24(20,4)21(27)28-22-25-13-6-14-26-22/h6,8,13-16,19-20H,5,7,9-12H2,1-4H3
InChIKeyJXAJPSGJMKCWBV-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.52
Rot. Bonds3

About pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 23883952) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namepyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID23883952
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Namepyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)Oc4ncccn4)CCCC3(C)C2CC1
InChIInChI=1S/C24H32N2O2/c1-16(2)17-7-9-19-18(15-17)8-10-20-23(19,3)11-5-12-24(20,4)21(27)28-22-25-13-6-14-26-22/h6,8,13-16,19-20H,5,7,9-12H2,1-4H3
InChIKeyJXAJPSGJMKCWBV-UHFFFAOYSA-N
XLogP5.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (CID 23883952) is pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is CC(C)C1=CC2=CCC3C(C)(C(=O)Oc4ncccn4)CCCC3(C)C2CC1.
What is the InChIKey of pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is JXAJPSGJMKCWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-16(2)17-7-9-19-18(15-17)8-10-20-23(19,3)11-5-12-24(20,4)21(27)28-22-25-13-6-14-26-22/h6,8,13-16,19-20H,5,7,9-12H2,1-4H3.
What are the key properties of pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 23883952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).