7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one

C20H31N3O3 — CID 154758552

IUPAC7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C)n(C2CCCCC2)c2ncn(CC(O)COC(C)C)c(=O)c12
InChIInChI=1S/C20H31N3O3/c1-13(2)26-11-17(24)10-22-12-21-19-18(20(22)25)14(3)15(4)23(19)16-8-6-5-7-9-16/h12-13,16-17,24H,5-11H2,1-4H3
InChIKeyHUVQRBRDLOZGRH-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.11
Rot. Bonds6

About 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one

7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 154758552) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID154758552
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C)n(C2CCCCC2)c2ncn(CC(O)COC(C)C)c(=O)c12
InChIInChI=1S/C20H31N3O3/c1-13(2)26-11-17(24)10-22-12-21-19-18(20(22)25)14(3)15(4)23(19)16-8-6-5-7-9-16/h12-13,16-17,24H,5-11H2,1-4H3
InChIKeyHUVQRBRDLOZGRH-UHFFFAOYSA-N
XLogP3.11
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one (CID 154758552) is 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C)n(C2CCCCC2)c2ncn(CC(O)COC(C)C)c(=O)c12.
What is the InChIKey of 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HUVQRBRDLOZGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-13(2)26-11-17(24)10-22-12-21-19-18(20(22)25)14(3)15(4)23(19)16-8-6-5-7-9-16/h12-13,16-17,24H,5-11H2,1-4H3.
What are the key properties of 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 361.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-3-(2-hydroxy-3-propan-2-yloxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154758552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).