8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione

C16H16ClN5O2 — CID 118598692

IUPAC8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
SMILESCC(C)=CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)c(=O)n21
InChIInChI=1S/C16H16ClN5O2/c1-9(2)7-16(3)21-14(23)13-10(17)6-11(15(24)22(13)16)20-12-4-5-18-8-19-12/h4-8H,1-3H3,(H,21,23)(H,18,19,20)
InChIKeyKDEUFEMJUSWRRR-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.42
Rot. Bonds3

About 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione

8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione (PubChem CID 118598692) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione.

Molecular Properties

Compound Name8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
PubChem CID118598692
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
SMILESCC(C)=CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)c(=O)n21
InChIInChI=1S/C16H16ClN5O2/c1-9(2)7-16(3)21-14(23)13-10(17)6-11(15(24)22(13)16)20-12-4-5-18-8-19-12/h4-8H,1-3H3,(H,21,23)(H,18,19,20)
InChIKeyKDEUFEMJUSWRRR-UHFFFAOYSA-N
XLogP2.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione?
The IUPAC name of 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione (CID 118598692) is 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione.
What is the SMILES notation for 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione?
The canonical SMILES for 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione is CC(C)=CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)c(=O)n21.
What is the InChIKey of 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione?
The InChIKey is KDEUFEMJUSWRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-9(2)7-16(3)21-14(23)13-10(17)6-11(15(24)22(13)16)20-12-4-5-18-8-19-12/h4-8H,1-3H3,(H,21,23)(H,18,19,20).
What are the key properties of 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione?
8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione has a molecular weight of 345.79 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-3-(2-methylprop-1-enyl)-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione is sourced from PubChem (CID 118598692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).