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

C19H25N5O4 — CID 78373517

IUPACmethyl 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
SMILESCOC(=O)CN1C(=O)C2C(NC3N(c4cccc(C)c4)CCCN23)N(C)C1=O
InChIInChI=1S/C19H25N5O4/c1-12-6-4-7-13(10-12)22-8-5-9-23-15-16(20-18(22)23)21(2)19(27)24(17(15)26)11-14(25)28-3/h4,6-7,10,15-16,18,20H,5,8-9,11H2,1-3H3
InChIKeyVDOLQSBHCAFPGB-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.16
Rot. Bonds3

About 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

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 (PubChem CID 78373517) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID78373517
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Namemethyl 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
SMILESCOC(=O)CN1C(=O)C2C(NC3N(c4cccc(C)c4)CCCN23)N(C)C1=O
InChIInChI=1S/C19H25N5O4/c1-12-6-4-7-13(10-12)22-8-5-9-23-15-16(20-18(22)23)21(2)19(27)24(17(15)26)11-14(25)28-3/h4,6-7,10,15-16,18,20H,5,8-9,11H2,1-3H3
InChIKeyVDOLQSBHCAFPGB-UHFFFAOYSA-N
XLogP0.16
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
1-methyl-9-(3-methylphenyl)-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78356980
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
benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetate
CID 74686368
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-(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
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-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-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
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-ethyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78453420
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN1C(=O)C2C(NC3N(c4cccc(C)c4)CCCN23)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is VDOLQSBHCAFPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-12-6-4-7-13(10-12)22-8-5-9-23-15-16(20-18(22)23)21(2)19(27)24(17(15)26)11-14(25)28-3/h4,6-7,10,15-16,18,20H,5,8-9,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 387.44 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78373517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).