2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid

C19H21ClN5O4+ — CID 78413788

IUPAC2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid
SMILESCc1c(Cl)cccc1N1CC(C)C[N+]2=C1N=C1C2C(=O)N(CC(=O)O)C(=O)N1C
InChIInChI=1S/C19H20ClN5O4/c1-10-7-23(13-6-4-5-12(20)11(13)2)18-21-16-15(24(18)8-10)17(28)25(9-14(26)27)19(29)22(16)3/h4-6,10,15H,7-9H2,1-3H3/p+1
InChIKeyYHEPKMHWPLSZIB-UHFFFAOYSA-O
MW418.86 g/mol
LogP1.23
Rot. Bonds3

About 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid

2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid (PubChem CID 78413788) has the molecular formula C19H21ClN5O4+ and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid
PubChem CID78413788
Molecular FormulaC19H21ClN5O4+
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid
SMILESCc1c(Cl)cccc1N1CC(C)C[N+]2=C1N=C1C2C(=O)N(CC(=O)O)C(=O)N1C
InChIInChI=1S/C19H20ClN5O4/c1-10-7-23(13-6-4-5-12(20)11(13)2)18-21-16-15(24(18)8-10)17(28)25(9-14(26)27)19(29)22(16)3/h4-6,10,15H,7-9H2,1-3H3/p+1
InChIKeyYHEPKMHWPLSZIB-UHFFFAOYSA-O
XLogP1.23
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetamide
CID 167999303
1,7-dimethyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74563226
9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74730896
9-(4-ethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999245
2-(3,3-dimethyl-2-oxobutyl)-6-(2,4-dimethylphenyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73329106
9-cyclohexyl-1,7-dimethyl-3-propyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998941
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
2-(3,7,9-trimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetic acid
CID 167999361
6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74776451
7-benzyl-3,9-dimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280144

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid?
The IUPAC name of 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid (CID 78413788) is 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid.
What is the SMILES notation for 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid?
The canonical SMILES for 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid is Cc1c(Cl)cccc1N1CC(C)C[N+]2=C1N=C1C2C(=O)N(CC(=O)O)C(=O)N1C.
What is the InChIKey of 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid?
The InChIKey is YHEPKMHWPLSZIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClN5O4/c1-10-7-23(13-6-4-5-12(20)11(13)2)18-21-16-15(24(18)8-10)17(28)25(9-14(26)27)19(29)22(16)3/h4-6,10,15H,7-9H2,1-3H3/p+1.
What are the key properties of 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid?
2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid has a molecular weight of 418.86 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid is sourced from PubChem (CID 78413788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).