7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one

C19H25ClN4O4 — CID 129112527

IUPAC7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one
SMILESCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(OC)N2C
InChIInChI=1S/C19H25ClN4O4/c1-4-28-18-21-16-15(24(18)12-13-6-8-14(20)9-7-13)17(26)23(10-5-11-25)19(27-3)22(16)2/h6-9,19,25H,4-5,10-12H2,1-3H3
InChIKeyJZTLCWLUGFRUKO-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.19
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one

7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one (PubChem CID 129112527) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one
PubChem CID129112527
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one
SMILESCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(OC)N2C
InChIInChI=1S/C19H25ClN4O4/c1-4-28-18-21-16-15(24(18)12-13-6-8-14(20)9-7-13)17(26)23(10-5-11-25)19(27-3)22(16)2/h6-9,19,25H,4-5,10-12H2,1-3H3
InChIKeyJZTLCWLUGFRUKO-UHFFFAOYSA-N
XLogP2.19
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one (CID 129112527) is 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one is CCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(OC)N2C.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one?
The InChIKey is JZTLCWLUGFRUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-4-28-18-21-16-15(24(18)12-13-6-8-14(20)9-7-13)17(26)23(10-5-11-25)19(27-3)22(16)2/h6-9,19,25H,4-5,10-12H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one?
7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one has a molecular weight of 408.89 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one is sourced from PubChem (CID 129112527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).