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

C17H19N5O2 — CID 4919914

IUPAC1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C17H19N5O2/c1-10-5-4-6-12(7-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23/h4-7,11H,8-9H2,1-3H3,(H,19,23,24)
InChIKeyVQTDKHCXXQEGKN-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.52
Rot. Bonds1

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

1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4919914) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID4919914
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C17H19N5O2/c1-10-5-4-6-12(7-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23/h4-7,11H,8-9H2,1-3H3,(H,19,23,24)
InChIKeyVQTDKHCXXQEGKN-UHFFFAOYSA-N
XLogP1.52
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4919914) is 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1.
What is the InChIKey of 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VQTDKHCXXQEGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-10-5-4-6-12(7-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23/h4-7,11H,8-9H2,1-3H3,(H,19,23,24).
What are the key properties of 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 325.37 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4919914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).