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

C21H31N5O3 — CID 78332030

IUPAC3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCN1C(=O)C2C(NC3N(c4ccc(CC)cc4)CCCN23)N(C)C1=O
InChIInChI=1S/C21H31N5O3/c1-4-15-7-9-16(10-8-15)24-11-6-12-25-17-18(22-20(24)25)23(3)21(28)26(19(17)27)13-14-29-5-2/h7-10,17-18,20,22H,4-6,11-14H2,1-3H3
InChIKeyYOLRRCOXUQNEJZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.27
Rot. Bonds6

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

3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78332030) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78332030
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCN1C(=O)C2C(NC3N(c4ccc(CC)cc4)CCCN23)N(C)C1=O
InChIInChI=1S/C21H31N5O3/c1-4-15-7-9-16(10-8-15)24-11-6-12-25-17-18(22-20(24)25)23(3)21(28)26(19(17)27)13-14-29-5-2/h7-10,17-18,20,22H,4-6,11-14H2,1-3H3
InChIKeyYOLRRCOXUQNEJZ-UHFFFAOYSA-N
XLogP1.27
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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
3-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78347175
9-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78369525
1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78211401
3-(2-ethoxyethyl)-1-methyl-9-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78305136
1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78348491
3-ethyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78453420
ethyl 2-[9-(4-methoxyphenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 78379437
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
2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 74707060
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 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) is 3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CCOCCN1C(=O)C2C(NC3N(c4ccc(CC)cc4)CCCN23)N(C)C1=O.
What is the InChIKey of 3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is YOLRRCOXUQNEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-4-15-7-9-16(10-8-15)24-11-6-12-25-17-18(22-20(24)25)23(3)21(28)26(19(17)27)13-14-29-5-2/h7-10,17-18,20,22H,4-6,11-14H2,1-3H3.
What are the key properties of 3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 401.51 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78332030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).