7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione

C24H25ClF2N4O4 — CID 129113100

IUPAC7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1ccc(C(C)(F)F)cc1)N2
InChIInChI=1S/C24H25ClF2N4O4/c1-24(26,27)16-6-10-18(11-7-16)35-22-28-20-19(31(22)14-15-4-8-17(25)9-5-15)21(33)30(12-3-13-32)23(34)29(20)2/h4-11,22,28,32H,3,12-14H2,1-2H3
InChIKeyXXVPSTUYNBMHNS-UHFFFAOYSA-N
MW506.94 g/mol
LogP3.49
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione (PubChem CID 129113100) has the molecular formula C24H25ClF2N4O4 and a molecular weight of 506.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
PubChem CID129113100
Molecular FormulaC24H25ClF2N4O4
Molecular Weight506.94 g/mol
Exact Mass506.15
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1ccc(C(C)(F)F)cc1)N2
InChIInChI=1S/C24H25ClF2N4O4/c1-24(26,27)16-6-10-18(11-7-16)35-22-28-20-19(31(22)14-15-4-8-17(25)9-5-15)21(33)30(12-3-13-32)23(34)29(20)2/h4-11,22,28,32H,3,12-14H2,1-2H3
InChIKeyXXVPSTUYNBMHNS-UHFFFAOYSA-N
XLogP3.49
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione (CID 129113100) is 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1ccc(C(C)(F)F)cc1)N2.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The InChIKey is XXVPSTUYNBMHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O4/c1-24(26,27)16-6-10-18(11-7-16)35-22-28-20-19(31(22)14-15-4-8-17(25)9-5-15)21(33)30(12-3-13-32)23(34)29(20)2/h4-11,22,28,32H,3,12-14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione has a molecular weight of 506.94 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129113100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).