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

C26H26ClN5O2 — CID 73283436

IUPAC9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C2C1NC1N(c3ccc(Cl)cc3)CCCN21
InChIInChI=1S/C26H26ClN5O2/c1-29-23-22(31-15-5-14-30(25(31)28-23)20-12-10-19(27)11-13-20)24(33)32(26(29)34)16-18-8-4-7-17-6-2-3-9-21(17)18/h2-4,6-13,22-23,25,28H,5,14-16H2,1H3
InChIKeyRSCSHKPYGGDPFE-UHFFFAOYSA-N
MW475.98 g/mol
LogP3.68
Rot. Bonds3

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

9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 73283436) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID73283436
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Name9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C2C1NC1N(c3ccc(Cl)cc3)CCCN21
InChIInChI=1S/C26H26ClN5O2/c1-29-23-22(31-15-5-14-30(25(31)28-23)20-12-10-19(27)11-13-20)24(33)32(26(29)34)16-18-8-4-7-17-6-2-3-9-21(17)18/h2-4,6-13,22-23,25,28H,5,14-16H2,1H3
InChIKeyRSCSHKPYGGDPFE-UHFFFAOYSA-N
XLogP3.68
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 73283436) is 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CN1C(=O)N(Cc2cccc3ccccc23)C(=O)C2C1NC1N(c3ccc(Cl)cc3)CCCN21.
What is the InChIKey of 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is RSCSHKPYGGDPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-29-23-22(31-15-5-14-30(25(31)28-23)20-12-10-19(27)11-13-20)24(33)32(26(29)34)16-18-8-4-7-17-6-2-3-9-21(17)18/h2-4,6-13,22-23,25,28H,5,14-16H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 475.98 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 73283436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).