(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C20H25N5O2 — CID 7081578

IUPAC(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H25N5O2/c1-4-24-18(26)16-17(22(3)20(24)27)21-19-23(12-14(2)13-25(16)19)11-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3/t14-/m0/s1
InChIKeyGMOUXONDTOYBTR-AWEZNQCLSA-N
MW367.45 g/mol
LogP1.62
Rot. Bonds4

About (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7081578) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID7081578
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H25N5O2/c1-4-24-18(26)16-17(22(3)20(24)27)21-19-23(12-14(2)13-25(16)19)11-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3/t14-/m0/s1
InChIKeyGMOUXONDTOYBTR-AWEZNQCLSA-N
XLogP1.62
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41003529
1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16801380
(7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40954091
1,7-dimethyl-3-(2-morpholin-4-ylethyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16589508
methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 40537614
(7S)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40984103
(7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51455889
9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3659366
9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16604795
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3680888
(7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41004171
(7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106363

Frequently Asked Questions

What is the IUPAC name of (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7081578) is (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3CCc2ccccc2)n(C)c1=O.
What is the InChIKey of (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is GMOUXONDTOYBTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-4-24-18(26)16-17(22(3)20(24)27)21-19-23(12-14(2)13-25(16)19)11-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 367.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7081578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).