5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide

C18H20IN3O2 — CID 15945329

IUPAC5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide
SMILESCc1cc(C)[n+](-c2ccc(C(C)C)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIInChI=1S/C18H19N3O2.HI/c1-10(2)13-5-7-14(8-6-13)21-12(4)9-11(3)15-16(21)19-18(23)20-17(15)22;/h5-10H,1-4H3,(H,20,22,23);1H
InChIKeyRMKSSTWBOXCVGW-UHFFFAOYSA-N
MW437.28 g/mol
LogP-0.76
Rot. Bonds2

About 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide

5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide (PubChem CID 15945329) has the molecular formula C18H20IN3O2 and a molecular weight of 437.28 g/mol. Its IUPAC name is 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide.

Molecular Properties

Compound Name5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide
PubChem CID15945329
Molecular FormulaC18H20IN3O2
Molecular Weight437.28 g/mol
Exact Mass437.06
IUPAC Name5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide
SMILESCc1cc(C)[n+](-c2ccc(C(C)C)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIInChI=1S/C18H19N3O2.HI/c1-10(2)13-5-7-14(8-6-13)21-12(4)9-11(3)15-16(21)19-18(23)20-17(15)22;/h5-10H,1-4H3,(H,20,22,23);1H
InChIKeyRMKSSTWBOXCVGW-UHFFFAOYSA-N
XLogP-0.76
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide?
The IUPAC name of 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide (CID 15945329) is 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide.
What is the SMILES notation for 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide?
The canonical SMILES for 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide is Cc1cc(C)[n+](-c2ccc(C(C)C)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-].
What is the InChIKey of 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide?
The InChIKey is RMKSSTWBOXCVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.HI/c1-10(2)13-5-7-14(8-6-13)21-12(4)9-11(3)15-16(21)19-18(23)20-17(15)22;/h5-10H,1-4H3,(H,20,22,23);1H.
What are the key properties of 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide?
5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide has a molecular weight of 437.28 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-8-(4-propan-2-ylphenyl)-1H-pyrido[2,3-d]pyrimidin-8-ium-2,4-dione iodide is sourced from PubChem (CID 15945329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).