methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate

C25H29ClN2O4 — CID 58909652

IUPACmethyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate
SMILESCOOC(=O)CC1CCC(c2ccc(C3=Cc4c(Cl)nc(C)nc4OC3(C)C)cc2)CC1
InChIInChI=1S/C25H29ClN2O4/c1-15-27-23(26)20-14-21(25(2,3)31-24(20)28-15)19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-22(29)32-30-4/h9-12,14,16-17H,5-8,13H2,1-4H3
InChIKeyAIMZISVOIYRMND-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.92
Rot. Bonds5

About methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate

methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate (PubChem CID 58909652) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate
PubChem CID58909652
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Namemethyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate
SMILESCOOC(=O)CC1CCC(c2ccc(C3=Cc4c(Cl)nc(C)nc4OC3(C)C)cc2)CC1
InChIInChI=1S/C25H29ClN2O4/c1-15-27-23(26)20-14-21(25(2,3)31-24(20)28-15)19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-22(29)32-30-4/h9-12,14,16-17H,5-8,13H2,1-4H3
InChIKeyAIMZISVOIYRMND-UHFFFAOYSA-N
XLogP5.92
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate with MolForge

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Related Compounds

2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
CID 58909583
methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate
CID 58909527
methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
CID 86634684
methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
CID 58064393
2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]acetic acid
CID 58909827
2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
CID 90670698
methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate
CID 91041190
2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
CID 58909808
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
7-[4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]phenyl]quinoline-4-carboxylic acid
CID 58064618
methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
CID 24937147
methyl 2-[4-(4-morpholin-4-ylphenyl)cyclohexyl]acetate
CID 118561959

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate?
The IUPAC name of methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate (CID 58909652) is methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate.
What is the SMILES notation for methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate?
The canonical SMILES for methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate is COOC(=O)CC1CCC(c2ccc(C3=Cc4c(Cl)nc(C)nc4OC3(C)C)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate?
The InChIKey is AIMZISVOIYRMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-15-27-23(26)20-14-21(25(2,3)31-24(20)28-15)19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-22(29)32-30-4/h9-12,14,16-17H,5-8,13H2,1-4H3.
What are the key properties of methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate?
methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate has a molecular weight of 456.97 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate is sourced from PubChem (CID 58909652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).