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

C18H26N5O4+ — CID 74708871

IUPAC2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid
SMILESCC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CC(=O)O)C(=O)N(C)C1=N2
InChIInChI=1S/C18H25N5O4/c1-11-8-21(12-6-4-3-5-7-12)17-19-15-14(22(17)9-11)16(26)23(10-13(24)25)18(27)20(15)2/h11-12,14H,3-10H2,1-2H3/p+1
InChIKeyLBJMKMWOVUGWAO-UHFFFAOYSA-O
MW376.44 g/mol
LogP0.40
Rot. Bonds3

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

2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid (PubChem CID 74708871) has the molecular formula C18H26N5O4+ and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-(9-cyclohexyl-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-cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid
PubChem CID74708871
Molecular FormulaC18H26N5O4+
Molecular Weight376.44 g/mol
Exact Mass376.20
IUPAC Name2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid
SMILESCC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CC(=O)O)C(=O)N(C)C1=N2
InChIInChI=1S/C18H25N5O4/c1-11-8-21(12-6-4-3-5-7-12)17-19-15-14(22(17)9-11)16(26)23(10-13(24)25)18(27)20(15)2/h11-12,14H,3-10H2,1-2H3/p+1
InChIKeyLBJMKMWOVUGWAO-UHFFFAOYSA-O
XLogP0.40
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.40
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

9-Cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276745
9-Cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279159
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
2-[8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415432
methyl 2-[1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443564
methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443827
2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74535073
9-Cyclohexyl-1,7-dimethyl-3-(3-oxobutan-2-yl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74688299
2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74688301
2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74776528
2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid
CID 74776540

Frequently Asked Questions

What is the IUPAC name of 2-(9-cyclohexyl-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-cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid (CID 74708871) is 2-(9-cyclohexyl-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-cyclohexyl-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-cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid is CC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CC(=O)O)C(=O)N(C)C1=N2.
What is the InChIKey of 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid?
The InChIKey is LBJMKMWOVUGWAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N5O4/c1-11-8-21(12-6-4-3-5-7-12)17-19-15-14(22(17)9-11)16(26)23(10-13(24)25)18(27)20(15)2/h11-12,14H,3-10H2,1-2H3/p+1.
What are the key properties of 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid?
2-(9-cyclohexyl-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 376.44 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-cyclohexyl-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 74708871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).