8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C17H20Cl2N6O2 — CID 129249501

IUPAC8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(NC1CNC1)N2C
InChIInChI=1S/C17H20Cl2N6O2/c1-23-13-14(22-16(23)21-10-6-20-7-10)24(2)17(27)25(15(13)26)8-9-3-4-11(18)12(19)5-9/h3-5,10,13-14,20H,6-8H2,1-2H3,(H,21,22)
InChIKeyMFZLKTLBXAKUTM-UHFFFAOYSA-N
MW411.29 g/mol
LogP0.94
Rot. Bonds3

About 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione

8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 129249501) has the molecular formula C17H20Cl2N6O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID129249501
Molecular FormulaC17H20Cl2N6O2
Molecular Weight411.29 g/mol
Exact Mass410.10
IUPAC Name8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(NC1CNC1)N2C
InChIInChI=1S/C17H20Cl2N6O2/c1-23-13-14(22-16(23)21-10-6-20-7-10)24(2)17(27)25(15(13)26)8-9-3-4-11(18)12(19)5-9/h3-5,10,13-14,20H,6-8H2,1-2H3,(H,21,22)
InChIKeyMFZLKTLBXAKUTM-UHFFFAOYSA-N
XLogP0.94
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 129249501) is 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(NC1CNC1)N2C.
What is the InChIKey of 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MFZLKTLBXAKUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N6O2/c1-23-13-14(22-16(23)21-10-6-20-7-10)24(2)17(27)25(15(13)26)8-9-3-4-11(18)12(19)5-9/h3-5,10,13-14,20H,6-8H2,1-2H3,(H,21,22).
What are the key properties of 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 411.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 129249501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).