6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione

C25H29ClN2O5 — CID 136633342

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)cc(=O)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H29ClN2O5/c1-15-11-23(30)28-22(27-15)13-18-20(29)14-25(33-24(18)31,17-5-3-4-6-17)10-9-16-7-8-21(32-2)19(26)12-16/h7-8,11-12,17-18H,3-6,9-10,13-14H2,1-2H3,(H,27,28,30)
InChIKeyYWXGVBSEYIVAAR-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.98
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 136633342) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione
PubChem CID136633342
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)cc(=O)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H29ClN2O5/c1-15-11-23(30)28-22(27-15)13-18-20(29)14-25(33-24(18)31,17-5-3-4-6-17)10-9-16-7-8-21(32-2)19(26)12-16/h7-8,11-12,17-18H,3-6,9-10,13-14H2,1-2H3,(H,27,28,30)
InChIKeyYWXGVBSEYIVAAR-UHFFFAOYSA-N
XLogP3.98
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-[3-Chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
CID 91530663
2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-4-methyl-1H-pyrimidin-6-one
CID 136152584
2-({6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl}methyl)-6-methylpyrimidin-4(3H)-one
CID 136152587
6-cyclopentyl-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane-2,4-dione
CID 136401717
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione
CID 136489330
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136652625

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 136633342) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc(C)cc(=O)[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione?
The InChIKey is YWXGVBSEYIVAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-15-11-23(30)28-22(27-15)13-18-20(29)14-25(33-24(18)31,17-5-3-4-6-17)10-9-16-7-8-21(32-2)19(26)12-16/h7-8,11-12,17-18H,3-6,9-10,13-14H2,1-2H3,(H,27,28,30).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 472.97 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 136633342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).