ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate

C27H37ClN2O3 — CID 121454413

About ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate

ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate (PubChem CID 121454413) has the molecular formula C27H37ClN2O3 and a molecular weight of 473.06 g/mol. Its IUPAC name is ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
• PubChem CID: 121454413
• Molecular Formula: C27H37ClN2O3
• Molecular Weight: 473.06 g/mol
• Exact Mass: 472.25
• IUPAC Name: ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
• SMILES: CCOC(=O)CCN1C=C(C(C)C)[C@@](C)(c2ccc(C3=CCC(C)(C)CC3)c(Cl)c2)NC1=O
• InChI: InChI=1S/C27H37ClN2O3/c1-7-33-24(31)12-15-30-17-22(18(2)3)27(6,29-25(30)32)20-8-9-21(23(28)16-20)19-10-13-26(4,5)14-11-19/h8-10,16-18H,7,11-15H2,1-6H3,(H,29,32)/t27-/m1/s1
• InChIKey: GCBJOHHFPTWAGK-HHHXNRCGSA-N
• XLogP: 6.67
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.06
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate?

The IUPAC name of ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate (CID 121454413) is ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate?

The canonical SMILES for ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate is CCOC(=O)CCN1C=C(C(C)C)[C@@](C)(c2ccc(C3=CCC(C)(C)CC3)c(Cl)c2)NC1=O.

What is the InChIKey of ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate?

The InChIKey is GCBJOHHFPTWAGK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H37ClN2O3/c1-7-33-24(31)12-15-30-17-22(18(2)3)27(6,29-25(30)32)20-8-9-21(23(28)16-20)19-10-13-26(4,5)14-11-19/h8-10,16-18H,7,11-15H2,1-6H3,(H,29,32)/t27-/m1/s1.

What are the key properties of ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate?

ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate has a molecular weight of 473.06 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate is sourced from PubChem (CID 121454413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).