(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H25N5O2 — CID 42558326

IUPAC(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O
InChIInChI=1S/C21H25N5O2/c1-5-11-24-19(27)17-18(23(4)21(24)28)22-20-25(12-14(3)13-26(17)20)16-9-7-15(6-2)8-10-16/h5,7-10,14H,1,6,11-13H2,2-4H3/t14-/m1/s1
InChIKeyZHXVLPYUNSARBF-CQSZACIVSA-N
MW379.46 g/mol
LogP2.43
Rot. Bonds4

About (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 42558326) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID42558326
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O
InChIInChI=1S/C21H25N5O2/c1-5-11-24-19(27)17-18(23(4)21(24)28)22-20-25(12-14(3)13-26(17)20)16-9-7-15(6-2)8-10-16/h5,7-10,14H,1,6,11-13H2,2-4H3/t14-/m1/s1
InChIKeyZHXVLPYUNSARBF-CQSZACIVSA-N
XLogP2.43
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4973037
(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008356
2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 7011294
(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011211
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162542
(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929323
(7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40500114
(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40907005
(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40955481
3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3881464
2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 7214188

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 42558326) is (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O.
What is the InChIKey of (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ZHXVLPYUNSARBF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-5-11-24-19(27)17-18(23(4)21(24)28)22-20-25(12-14(3)13-26(17)20)16-9-7-15(6-2)8-10-16/h5,7-10,14H,1,6,11-13H2,2-4H3/t14-/m1/s1.
What are the key properties of (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 379.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 42558326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).