9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C19H26ClN5O4 — CID 78508107

IUPAC9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOCCN1C(=O)C2C(NC3N(c4ccc(OC)c(Cl)c4)CCCN23)N(C)C1=O
InChIInChI=1S/C19H26ClN5O4/c1-22-16-15(17(26)25(19(22)27)9-10-28-2)24-8-4-7-23(18(24)21-16)12-5-6-14(29-3)13(20)11-12/h5-6,11,15-16,18,21H,4,7-10H2,1-3H3
InChIKeyPUKFVXYRNMVYEJ-UHFFFAOYSA-N
MW423.90 g/mol
LogP0.98
Rot. Bonds5

About 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78508107) has the molecular formula C19H26ClN5O4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78508107
Molecular FormulaC19H26ClN5O4
Molecular Weight423.90 g/mol
Exact Mass423.17
IUPAC Name9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOCCN1C(=O)C2C(NC3N(c4ccc(OC)c(Cl)c4)CCCN23)N(C)C1=O
InChIInChI=1S/C19H26ClN5O4/c1-22-16-15(17(26)25(19(22)27)9-10-28-2)24-8-4-7-23(18(24)21-16)12-5-6-14(29-3)13(20)11-12/h5-6,11,15-16,18,21H,4,7-10H2,1-3H3
InChIKeyPUKFVXYRNMVYEJ-UHFFFAOYSA-N
XLogP0.98
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

9-(3-chloro-4-methoxyphenyl)-1-methyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78415661
3-butyl-9-(2-methoxy-5-methylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78508121
3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332030
3-[(2,4-dichlorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78315614
9-(3,5-dimethylphenyl)-3-(2-ethoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78346179
methyl 2-[9-(2,5-dimethoxyphenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 73328587
1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78211401
9-(4-chlorophenyl)-3-[(3-chlorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332202
3-[(4-chlorophenyl)methyl]-1-methyl-9-(3-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78334701
3-[(2-chlorophenyl)methyl]-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78346811
9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78371062
9-(4-ethylphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78379225

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78508107) is 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is COCCN1C(=O)C2C(NC3N(c4ccc(OC)c(Cl)c4)CCCN23)N(C)C1=O.
What is the InChIKey of 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is PUKFVXYRNMVYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O4/c1-22-16-15(17(26)25(19(22)27)9-10-28-2)24-8-4-7-23(18(24)21-16)12-5-6-14(29-3)13(20)11-12/h5-6,11,15-16,18,21H,4,7-10H2,1-3H3.
What are the key properties of 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 423.90 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78508107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).