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

C27H28BrN5O2 — CID 156590224

IUPAC9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC1CN(c2ccc(Br)cc2)C2NC3C(C(=O)N(Cc4cccc5ccccc45)C(=O)N3C)N2C1
InChIInChI=1S/C27H28BrN5O2/c1-17-14-31(21-12-10-20(28)11-13-21)26-29-24-23(32(26)15-17)25(34)33(27(35)30(24)2)16-19-8-5-7-18-6-3-4-9-22(18)19/h3-13,17,23-24,26,29H,14-16H2,1-2H3
InChIKeyLORNGWOOQDJTPH-UHFFFAOYSA-N
MW534.46 g/mol
LogP4.04
Rot. Bonds3

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

9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 156590224) has the molecular formula C27H28BrN5O2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 9-(4-bromophenyl)-1,7-dimethyl-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-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID156590224
Molecular FormulaC27H28BrN5O2
Molecular Weight534.46 g/mol
Exact Mass533.14
IUPAC Name9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC1CN(c2ccc(Br)cc2)C2NC3C(C(=O)N(Cc4cccc5ccccc45)C(=O)N3C)N2C1
InChIInChI=1S/C27H28BrN5O2/c1-17-14-31(21-12-10-20(28)11-13-21)26-29-24-23(32(26)15-17)25(34)33(27(35)30(24)2)16-19-8-5-7-18-6-3-4-9-22(18)19/h3-13,17,23-24,26,29H,14-16H2,1-2H3
InChIKeyLORNGWOOQDJTPH-UHFFFAOYSA-N
XLogP4.04
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(4-bromophenyl)-1,7-dimethyl-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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Related Compounds

9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74726121
3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74733533
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
3-(3-hydroxypropyl)-1,7-dimethyl-9-phenyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73276729
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739268
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78202864
9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73284452
3-[(4-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74680755
9-(4-chlorophenyl)-1,7-dimethyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78327970
3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74717096
3-[(2,5-dimethylphenyl)methyl]-9-(4-ethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739824
3-(3-hydroxypropyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332429

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-1,7-dimethyl-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-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 156590224) is 9-(4-bromophenyl)-1,7-dimethyl-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-bromophenyl)-1,7-dimethyl-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-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(c2ccc(Br)cc2)C2NC3C(C(=O)N(Cc4cccc5ccccc45)C(=O)N3C)N2C1.
What is the InChIKey of 9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is LORNGWOOQDJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O2/c1-17-14-31(21-12-10-20(28)11-13-21)26-29-24-23(32(26)15-17)25(34)33(27(35)30(24)2)16-19-8-5-7-18-6-3-4-9-22(18)19/h3-13,17,23-24,26,29H,14-16H2,1-2H3.
What are the key properties of 9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-bromophenyl)-1,7-dimethyl-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 534.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-1,7-dimethyl-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 156590224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).