2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid

C17H20BrN5O4 — CID 74707060

IUPAC2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid
SMILESCN1C(=O)N(CC(=O)O)C(=O)C2C1NC1N(c3ccc(Br)cc3)CCCN21
InChIInChI=1S/C17H20BrN5O4/c1-20-14-13(15(26)23(17(20)27)9-12(24)25)22-8-2-7-21(16(22)19-14)11-5-3-10(18)4-6-11/h3-6,13-14,16,19H,2,7-9H2,1H3,(H,24,25)
InChIKeyKVAFGOSYPDLXSL-UHFFFAOYSA-N
MW438.28 g/mol
LogP0.52
Rot. Bonds3

About 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid

2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid (PubChem CID 74707060) has the molecular formula C17H20BrN5O4 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid
PubChem CID74707060
Molecular FormulaC17H20BrN5O4
Molecular Weight438.28 g/mol
Exact Mass437.07
IUPAC Name2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid
SMILESCN1C(=O)N(CC(=O)O)C(=O)C2C1NC1N(c3ccc(Br)cc3)CCCN21
InChIInChI=1S/C17H20BrN5O4/c1-20-14-13(15(26)23(17(20)27)9-12(24)25)22-8-2-7-21(16(22)19-14)11-5-3-10(18)4-6-11/h3-6,13-14,16,19H,2,7-9H2,1H3,(H,24,25)
InChIKeyKVAFGOSYPDLXSL-UHFFFAOYSA-N
XLogP0.52
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid (CID 74707060) is 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid is CN1C(=O)N(CC(=O)O)C(=O)C2C1NC1N(c3ccc(Br)cc3)CCCN21.
What is the InChIKey of 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid?
The InChIKey is KVAFGOSYPDLXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O4/c1-20-14-13(15(26)23(17(20)27)9-12(24)25)22-8-2-7-21(16(22)19-14)11-5-3-10(18)4-6-11/h3-6,13-14,16,19H,2,7-9H2,1H3,(H,24,25).
What are the key properties of 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid?
2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid has a molecular weight of 438.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 74707060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).