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

C23H23ClN2O4 — CID 58909527

IUPACmethyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3cc4c(Cl)nc(C)nc4oc3=O)cc2)CC1
InChIInChI=1S/C23H23ClN2O4/c1-13-25-21(24)19-12-18(23(28)30-22(19)26-13)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-20(27)29-2/h7-10,12,14-15H,3-6,11H2,1-2H3
InChIKeyAVCPYEBQKVMBQK-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.05
Rot. Bonds4

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

methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate (PubChem CID 58909527) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate
PubChem CID58909527
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Namemethyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3cc4c(Cl)nc(C)nc4oc3=O)cc2)CC1
InChIInChI=1S/C23H23ClN2O4/c1-13-25-21(24)19-12-18(23(28)30-22(19)26-13)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-20(27)29-2/h7-10,12,14-15H,3-6,11H2,1-2H3
InChIKeyAVCPYEBQKVMBQK-UHFFFAOYSA-N
XLogP5.05
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
CID 86634684
methyl 2-[4-[4-(4-chloro-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]ethaneperoxoate
CID 58909652
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
7-[4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]phenyl]quinoline-4-carboxylic acid
CID 58064618
methyl 2-[4-(4-morpholin-4-ylphenyl)cyclohexyl]acetate
CID 118561959
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
CID 58064393
2-[4-[4-[6-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-2,6-dioxohexyl]phenyl]cyclohexyl]acetic acid;methyl 2-[4-[4-[6-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-2,6-dioxohexyl]phenyl]cyclohexyl]acetate
CID 158384308
methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
CID 24937147
methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
CID 59302527
methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate
CID 56959359
methyl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate
CID 157353610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate (CID 58909527) is methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3cc4c(Cl)nc(C)nc4oc3=O)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate?
The InChIKey is AVCPYEBQKVMBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-13-25-21(24)19-12-18(23(28)30-22(19)26-13)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-20(27)29-2/h7-10,12,14-15H,3-6,11H2,1-2H3.
What are the key properties of methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate has a molecular weight of 426.90 g/mol, XLogP of 5.05, 4 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-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 58909527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).