3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C24H27ClFN5O3 — CID 74717096

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CC(C)CN3C4C(=O)N(Cc5c(F)cccc5Cl)C(=O)N(C)C4NC23)cc1
InChIInChI=1S/C24H27ClFN5O3/c1-14-11-29(15-7-9-16(34-3)10-8-15)23-27-21-20(30(23)12-14)22(32)31(24(33)28(21)2)13-17-18(25)5-4-6-19(17)26/h4-10,14,20-21,23,27H,11-13H2,1-3H3
InChIKeyXPOMGPXRPRZOEK-UHFFFAOYSA-N
MW487.96 g/mol
LogP2.92
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 74717096) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID74717096
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CC(C)CN3C4C(=O)N(Cc5c(F)cccc5Cl)C(=O)N(C)C4NC23)cc1
InChIInChI=1S/C24H27ClFN5O3/c1-14-11-29(15-7-9-16(34-3)10-8-15)23-27-21-20(30(23)12-14)22(32)31(24(33)28(21)2)13-17-18(25)5-4-6-19(17)26/h4-10,14,20-21,23,27H,11-13H2,1-3H3
InChIKeyXPOMGPXRPRZOEK-UHFFFAOYSA-N
XLogP2.92
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-9-(3,4-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732797
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78202864
3-[(4-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74680755
3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74733533
9-(4-chlorophenyl)-1,7-dimethyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78327970
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653500
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739268
3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74747218
methyl 2-[7-[(2-chloro-6-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetate
CID 73259091
9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 156590224
3-[(2,4-dichlorophenyl)methyl]-9-(3,4-dimethylphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739895
9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73284452

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 74717096) is 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CC(C)CN3C4C(=O)N(Cc5c(F)cccc5Cl)C(=O)N(C)C4NC23)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is XPOMGPXRPRZOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-14-11-29(15-7-9-16(34-3)10-8-15)23-27-21-20(30(23)12-14)22(32)31(24(33)28(21)2)13-17-18(25)5-4-6-19(17)26/h4-10,14,20-21,23,27H,11-13H2,1-3H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 487.96 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 74717096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).