9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C26H29N5O2 — CID 3719063

IUPAC9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1n2CCCN1C1CCCCC1
InChIInChI=1S/C26H29N5O2/c1-28-23-22(30-16-8-15-29(25(30)27-23)20-12-3-2-4-13-20)24(32)31(26(28)33)17-19-11-7-10-18-9-5-6-14-21(18)19/h5-7,9-11,14,20H,2-4,8,12-13,15-17H2,1H3
InChIKeyIFHCCTPTLYEFLI-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.64
Rot. Bonds3

About 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3719063) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3719063
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1n2CCCN1C1CCCCC1
InChIInChI=1S/C26H29N5O2/c1-28-23-22(30-16-8-15-29(25(30)27-23)20-12-3-2-4-13-20)24(32)31(26(28)33)17-19-11-7-10-18-9-5-6-14-21(18)19/h5-7,9-11,14,20H,2-4,8,12-13,15-17H2,1H3
InChIKeyIFHCCTPTLYEFLI-UHFFFAOYSA-N
XLogP3.64
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3719063) is 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1n2CCCN1C1CCCCC1.
What is the InChIKey of 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is IFHCCTPTLYEFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-28-23-22(30-16-8-15-29(25(30)27-23)20-12-3-2-4-13-20)24(32)31(26(28)33)17-19-11-7-10-18-9-5-6-14-21(18)19/h5-7,9-11,14,20H,2-4,8,12-13,15-17H2,1H3.
What are the key properties of 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3719063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).