2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one

C27H30ClN3O5 — CID 58762701

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3cn4cccnc4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H30ClN3O5/c1-34-23-14-24(35-2)21(28)12-17(23)8-9-27(18-6-3-4-7-18)15-22(32)20(25(33)36-27)13-19-16-31-11-5-10-29-26(31)30-19/h5,10-12,14,16,18,32H,3-4,6-9,13,15H2,1-2H3
InChIKeyVWRCELVMTVAQKW-UHFFFAOYSA-N
MW512.01 g/mol
LogP5.26
Rot. Bonds8

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one (PubChem CID 58762701) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one
PubChem CID58762701
Molecular FormulaC27H30ClN3O5
Molecular Weight512.01 g/mol
Exact Mass511.19
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3cn4cccnc4n3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H30ClN3O5/c1-34-23-14-24(35-2)21(28)12-17(23)8-9-27(18-6-3-4-7-18)15-22(32)20(25(33)36-27)13-19-16-31-11-5-10-29-26(31)30-19/h5,10-12,14,16,18,32H,3-4,6-9,13,15H2,1-2H3
InChIKeyVWRCELVMTVAQKW-UHFFFAOYSA-N
XLogP5.26
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one (CID 58762701) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3cn4cccnc4n3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one?
The InChIKey is VWRCELVMTVAQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-34-23-14-24(35-2)21(28)12-17(23)8-9-27(18-6-3-4-7-18)15-22(32)20(25(33)36-27)13-19-16-31-11-5-10-29-26(31)30-19/h5,10-12,14,16,18,32H,3-4,6-9,13,15H2,1-2H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one has a molecular weight of 512.01 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3H-pyran-6-one is sourced from PubChem (CID 58762701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).