1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C15H16Cl2N4O3 — CID 129268854

IUPAC1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=CN2CCO
InChIInChI=1S/C15H16Cl2N4O3/c1-19-13-12(20(4-5-22)8-18-13)14(23)21(15(19)24)7-9-2-3-10(16)11(17)6-9/h2-3,6,8,12-13,22H,4-5,7H2,1H3
InChIKeyXVPZYMKISQULOL-UHFFFAOYSA-N
MW371.22 g/mol
LogP1.42
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 129268854) has the molecular formula C15H16Cl2N4O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID129268854
Molecular FormulaC15H16Cl2N4O3
Molecular Weight371.22 g/mol
Exact Mass370.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=CN2CCO
InChIInChI=1S/C15H16Cl2N4O3/c1-19-13-12(20(4-5-22)8-18-13)14(23)21(15(19)24)7-9-2-3-10(16)11(17)6-9/h2-3,6,8,12-13,22H,4-5,7H2,1H3
InChIKeyXVPZYMKISQULOL-UHFFFAOYSA-N
XLogP1.42
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 129268854) is 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=CN2CCO.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is XVPZYMKISQULOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O3/c1-19-13-12(20(4-5-22)8-18-13)14(23)21(15(19)24)7-9-2-3-10(16)11(17)6-9/h2-3,6,8,12-13,22H,4-5,7H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 371.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 129268854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).