9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C19H22ClN5O3 — CID 41366273

IUPAC9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CCCn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)cc1Cl
InChIInChI=1S/C19H22ClN5O3/c1-12-5-6-13(11-14(12)20)23-7-3-8-24-15-16(21-18(23)24)22(2)19(28)25(17(15)27)9-4-10-26/h5-6,11,26H,3-4,7-10H2,1-2H3
InChIKeyZSJXHERHHNVWSF-UHFFFAOYSA-N
MW403.87 g/mol
LogP1.78
Rot. Bonds4

About 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41366273) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID41366273
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Name9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CCCn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)cc1Cl
InChIInChI=1S/C19H22ClN5O3/c1-12-5-6-13(11-14(12)20)23-7-3-8-24-15-16(21-18(23)24)22(2)19(28)25(17(15)27)9-4-10-26/h5-6,11,26H,3-4,7-10H2,1-2H3
InChIKeyZSJXHERHHNVWSF-UHFFFAOYSA-N
XLogP1.78
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-(3,4-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4886238
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151435
9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4891144
3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 44903828
9-(3,4-dimethylphenyl)-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3383441
9-(3,4-dimethylphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3702927
6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16813360
9-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5151884
6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589917
2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 3792857
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16811666

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41366273) is 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)cc1Cl.
What is the InChIKey of 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ZSJXHERHHNVWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-12-5-6-13(11-14(12)20)23-7-3-8-24-15-16(21-18(23)24)22(2)19(28)25(17(15)27)9-4-10-26/h5-6,11,26H,3-4,7-10H2,1-2H3.
What are the key properties of 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 403.87 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41366273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).