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

C20H27N5O5 — CID 78379437

IUPACethyl 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
SMILESCCOC(=O)CN1C(=O)C2C(NC3N(c4ccc(OC)cc4)CCCN23)N(C)C1=O
InChIInChI=1S/C20H27N5O5/c1-4-30-15(26)12-25-18(27)16-17(22(2)20(25)28)21-19-23(10-5-11-24(16)19)13-6-8-14(29-3)9-7-13/h6-9,16-17,19,21H,4-5,10-12H2,1-3H3
InChIKeyAORRGQTYOGTQRH-UHFFFAOYSA-N
MW417.47 g/mol
LogP0.25
Rot. Bonds5

About 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

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 (PubChem CID 78379437) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID78379437
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Nameethyl 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
SMILESCCOC(=O)CN1C(=O)C2C(NC3N(c4ccc(OC)cc4)CCCN23)N(C)C1=O
InChIInChI=1S/C20H27N5O5/c1-4-30-15(26)12-25-18(27)16-17(22(2)20(25)28)21-19-23(10-5-11-24(16)19)13-6-8-14(29-3)9-7-13/h6-9,16-17,19,21H,4-5,10-12H2,1-3H3
InChIKeyAORRGQTYOGTQRH-UHFFFAOYSA-N
XLogP0.25
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 78373517
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
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
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-(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
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
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
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-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78211413
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN1C(=O)C2C(NC3N(c4ccc(OC)cc4)CCCN23)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is AORRGQTYOGTQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-4-30-15(26)12-25-18(27)16-17(22(2)20(25)28)21-19-23(10-5-11-24(16)19)13-6-8-14(29-3)9-7-13/h6-9,16-17,19,21H,4-5,10-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 417.47 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78379437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).