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

C25H31N5O2 — CID 78203108

IUPAC1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCN1C(=O)N(CCc2ccccc2)C(=O)C2C1NC1N(CCc3ccccc3)CCCN21
InChIInChI=1S/C25H31N5O2/c1-27-22-21(23(31)30(25(27)32)18-14-20-11-6-3-7-12-20)29-16-8-15-28(24(29)26-22)17-13-19-9-4-2-5-10-19/h2-7,9-12,21-22,24,26H,8,13-18H2,1H3
InChIKeySYSSGSIWKYBELS-UHFFFAOYSA-N
MW433.56 g/mol
LogP1.96
Rot. Bonds6

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

1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78203108) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78203108
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCN1C(=O)N(CCc2ccccc2)C(=O)C2C1NC1N(CCc3ccccc3)CCCN21
InChIInChI=1S/C25H31N5O2/c1-27-22-21(23(31)30(25(27)32)18-14-20-11-6-3-7-12-20)29-16-8-15-28(24(29)26-22)17-13-19-9-4-2-5-10-19/h2-7,9-12,21-22,24,26H,8,13-18H2,1H3
InChIKeySYSSGSIWKYBELS-UHFFFAOYSA-N
XLogP1.96
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
9-(5-chloro-2-methylphenyl)-1-methyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73284207
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
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-benzyl-9-(3,5-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78335244
3,9-dibenzyl-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283950
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78202864
1,7-dimethyl-9-(3-methylphenyl)-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732686
3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653533
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-[(4-chlorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78369525
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 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78203108) is 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CN1C(=O)N(CCc2ccccc2)C(=O)C2C1NC1N(CCc3ccccc3)CCCN21.
What is the InChIKey of 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is SYSSGSIWKYBELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-27-22-21(23(31)30(25(27)32)18-14-20-11-6-3-7-12-20)29-16-8-15-28(24(29)26-22)17-13-19-9-4-2-5-10-19/h2-7,9-12,21-22,24,26H,8,13-18H2,1H3.
What are the key properties of 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 433.56 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78203108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).