3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H21ClFN5O3 — CID 16624000

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1
InChIInChI=1S/C23H21ClFN5O3/c1-27-20-19(21(31)30(23(27)32)13-16-17(24)8-4-9-18(16)25)29-11-5-10-28(22(29)26-20)14-6-3-7-15(12-14)33-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyFDRBOJHGQVRJNC-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.29
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16624000) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16624000
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1
InChIInChI=1S/C23H21ClFN5O3/c1-27-20-19(21(31)30(23(27)32)13-16-17(24)8-4-9-18(16)25)29-11-5-10-28(22(29)26-20)14-6-3-7-15(12-14)33-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyFDRBOJHGQVRJNC-UHFFFAOYSA-N
XLogP3.29
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16624000) is 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is FDRBOJHGQVRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-27-20-19(21(31)30(23(27)32)13-16-17(24)8-4-9-18(16)25)29-11-5-10-28(22(29)26-20)14-6-3-7-15(12-14)33-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 469.90 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16624000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).