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

C19H26ClN5O3 — CID 135268820

IUPAC7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one
SMILESCCCNc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(O)N2C
InChIInChI=1S/C19H26ClN5O3/c1-3-9-21-18-22-16-15(25(18)12-13-5-7-14(20)8-6-13)17(27)24(10-4-11-26)19(28)23(16)2/h5-8,19,26,28H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyZJOUYLDURAKSTJ-UHFFFAOYSA-N
MW407.90 g/mol
LogP1.96
Rot. Bonds8

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

7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one (PubChem CID 135268820) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one
PubChem CID135268820
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one
SMILESCCCNc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(O)N2C
InChIInChI=1S/C19H26ClN5O3/c1-3-9-21-18-22-16-15(25(18)12-13-5-7-14(20)8-6-13)17(27)24(10-4-11-26)19(28)23(16)2/h5-8,19,26,28H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyZJOUYLDURAKSTJ-UHFFFAOYSA-N
XLogP1.96
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-chlorophenyl)methyl]-2-hydroxy-1,8-bis(3-hydroxypropyl)-3-methyl-2H-purin-6-one
CID 129112667
8-butoxy-7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
CID 139452274
7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-2H-purin-6-one
CID 146200344
7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one
CID 129112527
9-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-2-methyl-10-[(6-methyl-3-pyridinyl)methoxy]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
CID 135269262
1-[(3,4-dichlorophenyl)methyl]-2-hydroxy-8-(3-hydroxypropylamino)-3-(methoxymethyl)-7-methyl-2H-purin-6-one
CID 129269569
6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one
CID 129112779
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-butyl-5-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylamino)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
CID 159673898
(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
CID 139478314
8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one
CID 154934713

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one (CID 135268820) is 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one is CCCNc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(O)N2C.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one?
The InChIKey is ZJOUYLDURAKSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c1-3-9-21-18-22-16-15(25(18)12-13-5-7-14(20)8-6-13)17(27)24(10-4-11-26)19(28)23(16)2/h5-8,19,26,28H,3-4,9-12H2,1-2H3,(H,21,22).
What are the key properties of 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one?
7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one has a molecular weight of 407.90 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one is sourced from PubChem (CID 135268820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).